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9QRZS.cif
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data_9QRZS
#
_chem_comp.id 9QRZS
_chem_comp.name "(2S)-3-(1H-indol-3-yl)-N-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide"
_chem_comp.type non-polymer
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C32 H36 N6 O5"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2021-12-01
_chem_comp.pdbx_modified_date 2023-02-17
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 584.665
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code 9QRZS
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag Y
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 7W41
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site PDBJ
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
9QRZS CBD C1 C 0 1 N N N -24.413 12.127 -6.059 -3.962 6.041 -1.628 CBD 9QRZS 1
9QRZS OBC O1 O 0 1 N N N -23.366 11.161 -6.144 -2.768 5.341 -1.273 OBC 9QRZS 2
9QRZS CAZ C2 C 0 1 Y N N -23.892 9.962 -6.496 -2.917 4.164 -0.610 CAZ 9QRZS 3
9QRZS CAY C3 C 0 1 Y N N -25.232 9.869 -6.829 -4.181 3.684 -0.303 CAY 9QRZS 4
9QRZS NAX N1 N 0 1 Y N N -25.772 8.637 -7.189 -4.330 2.543 0.340 NAX 9QRZS 5
9QRZS CBA C4 C 0 1 Y N N -23.094 8.832 -6.527 -1.802 3.420 -0.236 CBA 9QRZS 6
9QRZS CBB C5 C 0 1 Y N N -23.654 7.619 -6.888 -2.004 2.226 0.438 CBB 9QRZS 7
9QRZS CAW C6 C 0 1 Y N N -24.999 7.548 -7.229 -3.295 1.816 0.713 CAW 9QRZS 8
9QRZS CAQ C7 C 0 1 N N N -25.549 6.333 -7.583 -3.523 0.519 1.446 CAQ 9QRZS 9
9QRZS CAR C8 C 0 1 N N N -26.973 6.235 -7.077 -4.954 0.484 1.987 CAR 9QRZS 10
9QRZS CAS C9 C 0 1 N N N -26.997 5.512 -5.749 -5.186 -0.833 2.730 CAS 9QRZS 11
9QRZS CAT C10 C 0 1 N N N -26.650 4.056 -5.956 -4.197 -0.943 3.893 CAT 9QRZS 12
9QRZS CAU C11 C 0 1 N N N -25.514 3.951 -6.939 -2.767 -0.908 3.352 CAU 9QRZS 13
9QRZS CAV C12 C 0 1 N N N -24.736 5.242 -6.918 -2.535 0.409 2.608 CAV 9QRZS 14
9QRZS CAP C13 C 0 1 N N N -25.586 6.162 -9.114 -3.313 -0.653 0.485 CAP 9QRZS 15
9QRZS NAO N2 N 0 1 N N N -24.320 6.432 -9.822 -1.910 -0.694 0.065 NAO 9QRZS 16
9QRZS CAM C14 C 0 1 N N N -23.554 5.398 -10.169 -1.520 -0.044 -1.049 CAM 9QRZS 17
9QRZS OAN O2 O 0 1 N N N -23.845 4.248 -9.842 -2.344 0.504 -1.751 OAN 9QRZS 18
9QRZS CAB C15 C 0 1 N N S -22.262 5.668 -10.943 -0.061 0.003 -1.423 CAB 9QRZS 19
9QRZS NBE N3 N 0 1 N N N -21.857 4.403 -11.564 0.754 0.021 -0.206 NBE 9QRZS 20
9QRZS CBF C16 C 0 1 N N N -22.624 3.685 -12.410 2.099 0.063 -0.297 CBF 9QRZS 21
9QRZS OBG O3 O 0 1 N N N -23.750 4.030 -12.759 2.634 0.086 -1.388 OBG 9QRZS 22
9QRZS NBH N4 N 0 1 N N N -22.033 2.556 -12.823 2.849 0.079 0.823 NBH 9QRZS 23
9QRZS CBI C17 C 0 1 Y N N -22.608 1.637 -13.589 4.237 0.232 0.733 CBI 9QRZS 24
9QRZS CBJ C18 C 0 1 Y N N -23.413 1.888 -14.691 4.786 1.032 -0.261 CBJ 9QRZS 25
9QRZS CBK C19 C 0 1 Y N N -23.949 0.825 -15.402 6.156 1.185 -0.344 CBK 9QRZS 26
9QRZS CBL C20 C 0 1 Y N N -23.684 -0.480 -15.027 6.981 0.542 0.561 CBL 9QRZS 27
9QRZS NBO N5 N 1 1 N N N -24.194 -1.491 -15.713 8.449 0.709 0.470 NBO 9QRZS 28
9QRZS CBM C21 C 0 1 Y N N -22.880 -0.734 -13.934 6.438 -0.255 1.552 CBM 9QRZS 29
9QRZS CBN C22 C 0 1 Y N N -22.343 0.327 -13.225 5.068 -0.412 1.640 CBN 9QRZS 30
9QRZS CAA C23 C 0 1 N N N -21.200 6.040 -9.921 0.215 1.266 -2.241 CAA 9QRZS 31
9QRZS CAC C24 C 0 1 N N N -22.363 6.805 -11.975 0.292 -1.231 -2.256 CAC 9QRZS 32
9QRZS CAD C25 C 0 1 Y N N -21.021 7.026 -12.722 -0.033 -2.476 -1.471 CAD 9QRZS 33
9QRZS CAL C26 C 0 1 Y N N -20.205 8.073 -12.616 -1.317 -3.180 -1.447 CAL 9QRZS 34
9QRZS CAK C27 C 0 1 Y N N -20.247 9.167 -11.863 -2.550 -2.972 -2.070 CAK 9QRZS 35
9QRZS CAJ C28 C 0 1 Y N N -19.233 10.111 -11.934 -3.583 -3.836 -1.834 CAJ 9QRZS 36
9QRZS CAI C29 C 0 1 Y N N -18.180 9.894 -12.803 -3.417 -4.918 -0.981 CAI 9QRZS 37
9QRZS CAH C30 C 0 1 Y N N -18.190 8.737 -13.561 -2.209 -5.141 -0.356 CAH 9QRZS 38
9QRZS CAG C31 C 0 1 Y N N -19.185 7.865 -13.452 -1.144 -4.275 -0.582 CAG 9QRZS 39
9QRZS NAF N6 N 0 1 Y N N -19.388 6.712 -14.073 0.153 -4.228 -0.122 NAF 9QRZS 40
9QRZS CAE C32 C 0 1 Y N N -20.530 6.203 -13.635 0.801 -3.153 -0.666 CAE 9QRZS 41
9QRZS H1 H1 H 0 1 N N N -23.991 13.102 -5.774 -4.524 6.282 -0.725 H1 9QRZS 42
9QRZS H2 H2 H 0 1 N N N -24.911 12.215 -7.036 -3.702 6.962 -2.151 H2 9QRZS 43
9QRZS H3 H3 H 0 1 N N N -25.145 11.809 -5.302 -4.572 5.414 -2.278 H3 9QRZS 44
9QRZS H4 H4 H 0 1 N N N -25.857 10.749 -6.810 -5.053 4.252 -0.592 H4 9QRZS 45
9QRZS H5 H5 H 0 1 N N N -22.046 8.896 -6.272 -0.804 3.764 -0.465 H5 9QRZS 46
9QRZS H6 H6 H 0 1 N N N -23.045 6.727 -6.905 -1.162 1.623 0.744 H6 9QRZS 47
9QRZS H7 H7 H 0 1 N N N -27.385 7.247 -6.949 -5.104 1.319 2.672 H7 9QRZS 48
9QRZS H8 H8 H 0 1 N N N -27.582 5.680 -7.806 -5.658 0.562 1.159 H8 9QRZS 49
9QRZS H9 H9 H 0 1 N N N -26.263 5.970 -5.070 -6.205 -0.858 3.116 H9 9QRZS 50
9QRZS H10 H10 H 0 1 N N N -28.002 5.589 -5.309 -5.035 -1.668 2.046 H10 9QRZS 51
9QRZS H11 H11 H 0 1 N N N -27.527 3.521 -6.349 -4.347 -0.108 4.578 H11 9QRZS 52
9QRZS H12 H12 H 0 1 N N N -26.349 3.610 -4.997 -4.362 -1.882 4.423 H12 9QRZS 53
9QRZS H13 H13 H 0 1 N N N -25.913 3.776 -7.949 -2.063 -0.986 4.180 H13 9QRZS 54
9QRZS H14 H14 H 0 1 N N N -24.855 3.117 -6.656 -2.617 -1.743 2.667 H14 9QRZS 55
9QRZS H15 H15 H 0 1 N N N -23.789 5.108 -7.461 -1.516 0.434 2.223 H15 9QRZS 56
9QRZS H16 H16 H 0 1 N N N -24.525 5.526 -5.876 -2.685 1.244 3.293 H16 9QRZS 57
9QRZS H17 H17 H 0 1 N N N -26.348 6.848 -9.512 -3.569 -1.585 0.987 H17 9QRZS 58
9QRZS H18 H18 H 0 1 N N N -25.879 5.124 -9.330 -3.950 -0.524 -0.390 H18 9QRZS 59
9QRZS H19 H19 H 0 1 N N N -24.043 7.369 -10.036 -1.261 -1.189 0.589 H19 9QRZS 60
9QRZS H20 H20 H 0 1 N N N -20.948 4.048 -11.345 0.327 0.003 0.664 H20 9QRZS 61
9QRZS H21 H21 H 0 1 N N N -21.090 2.394 -12.533 2.427 -0.014 1.691 H21 9QRZS 62
9QRZS H22 H22 H 0 1 N N N -23.621 2.904 -14.993 4.142 1.533 -0.969 H22 9QRZS 63
9QRZS H23 H23 H 0 1 N N N -24.580 1.018 -16.257 6.584 1.806 -1.117 H23 9QRZS 64
9QRZS H26 H26 H 0 1 N N N -22.672 -1.751 -13.635 7.085 -0.755 2.257 H26 9QRZS 65
9QRZS H27 H27 H 0 1 N N N -21.707 0.130 -12.374 4.644 -1.031 2.416 H27 9QRZS 66
9QRZS H28 H28 H 0 1 N N N -21.113 5.238 -9.173 -0.036 2.146 -1.648 H28 9QRZS 67
9QRZS H29 H29 H 0 1 N N N -20.234 6.174 -10.429 1.271 1.301 -2.512 H29 9QRZS 68
9QRZS H30 H30 H 0 1 N N N -21.485 6.978 -9.421 -0.391 1.253 -3.147 H30 9QRZS 69
9QRZS H31 H31 H 0 1 N N N -22.638 7.734 -11.455 -0.285 -1.223 -3.180 H31 9QRZS 70
9QRZS H32 H32 H 0 1 N N N -23.142 6.551 -12.709 1.356 -1.217 -2.492 H32 9QRZS 71
9QRZS H33 H33 H 0 1 N N N -21.077 9.323 -11.190 -2.686 -2.132 -2.734 H33 9QRZS 72
9QRZS H34 H34 H 0 1 N N N -19.266 11.000 -11.321 -4.536 -3.674 -2.316 H34 9QRZS 73
9QRZS H35 H35 H 0 1 N N N -17.373 10.607 -12.888 -4.243 -5.591 -0.804 H35 9QRZS 74
9QRZS H36 H36 H 0 1 N N N -17.380 8.541 -14.248 -2.090 -5.986 0.306 H36 9QRZS 75
9QRZS H37 H37 H 0 1 N N N -18.784 6.298 -14.754 0.550 -4.866 0.492 H37 9QRZS 76
9QRZS H38 H38 H 0 1 N N N -20.981 5.279 -13.965 1.829 -2.885 -0.472 H38 9QRZS 77
9QRZS O1 O4 O -1 1 N N N ? ? ? 8.929 1.411 -0.402 O1 9QRZS 78
9QRZS O2 O5 O 0 1 N N N ? ? ? 9.177 0.144 1.266 O2 9QRZS 79
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
9QRZS NBO CBL SING N N 1
9QRZS CBK CBL DOUB Y N 2
9QRZS CBK CBJ SING Y N 3
9QRZS CBL CBM SING Y N 4
9QRZS CBJ CBI DOUB Y N 5
9QRZS NAF CAE SING Y N 6
9QRZS NAF CAG SING Y N 7
9QRZS CBM CBN DOUB Y N 8
9QRZS CAE CAD DOUB Y N 9
9QRZS CBI CBN SING Y N 10
9QRZS CBI NBH SING N N 11
9QRZS CAH CAG DOUB Y N 12
9QRZS CAH CAI SING Y N 13
9QRZS CAG CAL SING Y N 14
9QRZS NBH CBF SING N N 15
9QRZS CAI CAJ DOUB Y N 16
9QRZS OBG CBF DOUB N N 17
9QRZS CAD CAL SING Y N 18
9QRZS CAD CAC SING N N 19
9QRZS CAL CAK DOUB Y N 20
9QRZS CBF NBE SING N N 21
9QRZS CAC CAB SING N N 22
9QRZS CAJ CAK SING Y N 23
9QRZS NBE CAB SING N N 24
9QRZS CAB CAM SING N N 25
9QRZS CAB CAA SING N N 26
9QRZS CAM OAN DOUB N N 27
9QRZS CAM NAO SING N N 28
9QRZS NAO CAP SING N N 29
9QRZS CAP CAQ SING N N 30
9QRZS CAQ CAW SING N N 31
9QRZS CAQ CAR SING N N 32
9QRZS CAQ CAV SING N N 33
9QRZS CAW NAX DOUB Y N 34
9QRZS CAW CBB SING Y N 35
9QRZS NAX CAY SING Y N 36
9QRZS CAR CAS SING N N 37
9QRZS CAU CAV SING N N 38
9QRZS CAU CAT SING N N 39
9QRZS CBB CBA DOUB Y N 40
9QRZS CAY CAZ DOUB Y N 41
9QRZS CBA CAZ SING Y N 42
9QRZS CAZ OBC SING N N 43
9QRZS OBC CBD SING N N 44
9QRZS CAT CAS SING N N 45
9QRZS CBD H1 SING N N 46
9QRZS CBD H2 SING N N 47
9QRZS CBD H3 SING N N 48
9QRZS CAY H4 SING N N 49
9QRZS CBA H5 SING N N 50
9QRZS CBB H6 SING N N 51
9QRZS CAR H7 SING N N 52
9QRZS CAR H8 SING N N 53
9QRZS CAS H9 SING N N 54
9QRZS CAS H10 SING N N 55
9QRZS CAT H11 SING N N 56
9QRZS CAT H12 SING N N 57
9QRZS CAU H13 SING N N 58
9QRZS CAU H14 SING N N 59
9QRZS CAV H15 SING N N 60
9QRZS CAV H16 SING N N 61
9QRZS CAP H17 SING N N 62
9QRZS CAP H18 SING N N 63
9QRZS NAO H19 SING N N 64
9QRZS NBE H20 SING N N 65
9QRZS NBH H21 SING N N 66
9QRZS CBJ H22 SING N N 67
9QRZS CBK H23 SING N N 68
9QRZS CBM H26 SING N N 69
9QRZS CBN H27 SING N N 70
9QRZS CAA H28 SING N N 71
9QRZS CAA H29 SING N N 72
9QRZS CAA H30 SING N N 73
9QRZS CAC H31 SING N N 74
9QRZS CAC H32 SING N N 75
9QRZS CAK H33 SING N N 76
9QRZS CAJ H34 SING N N 77
9QRZS CAI H35 SING N N 78
9QRZS CAH H36 SING N N 79
9QRZS NAF H37 SING N N 80
9QRZS CAE H38 SING N N 81
9QRZS NBO O1 SING N N 82
9QRZS NBO O2 DOUB N N 83
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
9QRZS InChI InChI 1.03 "InChI=1S/C32H36N6O5/c1-31(18-22-19-33-27-9-5-4-8-26(22)27,37-30(40)36-23-10-12-24(13-11-23)38(41)42)29(39)35-21-32(16-6-3-7-17-32)28-15-14-25(43-2)20-34-28/h4-5,8-15,19-20,33H,3,6-7,16-18,21H2,1-2H3,(H,35,39)(H2,36,37,40)/t31-/m0/s1"
9QRZS InChIKey InChI 1.03 NNFUWNLENRUDHR-HKBQPEDESA-N
9QRZS SMILES_CANONICAL CACTVS 3.385 "COc1ccc(nc1)C2(CCCCC2)CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc5ccc(cc5)[N+]([O-])=O"
9QRZS SMILES CACTVS 3.385 "COc1ccc(nc1)C2(CCCCC2)CNC(=O)[C](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc5ccc(cc5)[N+]([O-])=O"
9QRZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@](Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccc(cn4)OC)NC(=O)Nc5ccc(cc5)[N+](=O)[O-]"
9QRZS SMILES "OpenEye OEToolkits" 2.0.7 "CC(Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccc(cn4)OC)NC(=O)Nc5ccc(cc5)[N+](=O)[O-]"
#
_pdbx_chem_comp_identifier.comp_id 9QRZS
_pdbx_chem_comp_identifier.type "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version 2.0.7
_pdbx_chem_comp_identifier.identifier "(2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[[1-(5-methoxypyridin-2-yl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9QRZS "Create component" 2021-12-01 PDBJ
9QRZS "Initial release" 2023-02-22 RCSB
#