data_9HW # _chem_comp.id 9HW _chem_comp.name "(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-24 _chem_comp.pdbx_modified_date 2018-02-09 _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 437.922 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9HW _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5O3E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9HW CBC C1 C 0 1 N N N 18.336 -11.845 10.391 1.985 -5.421 -2.336 CBC 9HW 1 9HW CBB C2 C 0 1 N N N 17.812 -10.545 10.956 1.411 -4.816 -1.053 CBB 9HW 2 9HW NAZ N1 N 0 1 N N N 17.085 -9.872 9.946 1.974 -3.478 -0.851 NAZ 9HW 3 9HW CAX C3 C 0 1 N N N 17.752 -9.064 8.993 1.610 -2.750 0.223 CAX 9HW 4 9HW OBA O1 O 0 1 N N N 18.965 -8.937 9.025 0.817 -3.201 1.022 OBA 9HW 5 9HW CAW C4 C 0 1 N N R 16.919 -8.375 7.935 2.188 -1.374 0.432 CAW 9HW 6 9HW CAY C5 C 0 1 N N N 17.258 -8.900 6.550 3.710 -1.473 0.550 CAY 9HW 7 9HW CAJ C6 C 0 1 N N S 17.207 -6.888 7.989 1.615 -0.768 1.714 CAJ 9HW 8 9HW NAI N2 N 0 1 N N N 17.126 -6.385 9.327 0.155 -0.670 1.608 NAI 9HW 9 9HW CAK C7 C 0 1 Y N N 16.217 -6.085 7.185 2.157 0.626 1.908 CAK 9HW 10 9HW NAS N3 N 0 1 Y N N 15.050 -6.505 6.685 2.866 1.068 2.906 NAS 9HW 11 9HW NAT N4 N 0 1 Y N N 14.506 -5.411 6.072 3.108 2.323 2.742 NAT 9HW 12 9HW CAU C8 C 0 1 Y N N 15.385 -4.408 6.256 2.572 2.737 1.623 CAU 9HW 13 9HW CAV C9 C 0 1 N N N 15.086 -3.029 5.706 2.611 4.140 1.074 CAV 9HW 14 9HW NAL N5 N 0 1 Y N N 16.479 -4.810 6.950 1.975 1.660 1.049 NAL 9HW 15 9HW CAM C10 C 0 1 Y N N 17.555 -4.085 7.353 1.333 1.595 -0.190 CAM 9HW 16 9HW CAO C11 C 0 1 Y N N 18.170 -3.260 6.412 1.833 2.370 -1.232 CAO 9HW 17 9HW CAP C12 C 0 1 Y N N 19.368 -2.610 6.722 1.257 2.317 -2.483 CAP 9HW 18 9HW CAQ C13 C 0 1 Y N N 19.921 -2.807 7.976 0.169 1.483 -2.711 CAQ 9HW 19 9HW OBD O2 O 0 1 N N N 21.115 -2.170 8.358 -0.389 1.419 -3.949 OBD 9HW 20 9HW CBE C14 C 0 1 N N N 21.691 -1.244 7.469 0.193 2.236 -4.967 CBE 9HW 21 9HW CAR C15 C 0 1 Y N N 19.353 -3.612 8.933 -0.345 0.719 -1.683 CAR 9HW 22 9HW CAN C16 C 0 1 Y N N 18.174 -4.238 8.588 0.222 0.777 -0.401 CAN 9HW 23 9HW CAH C17 C 0 1 N N N 17.603 -5.189 9.624 -0.415 0.002 0.669 CAH 9HW 24 9HW CAE C18 C 0 1 Y N N 17.395 -4.645 11.017 -1.896 -0.010 0.670 CAE 9HW 25 9HW CAD C19 C 0 1 Y N N 17.442 -5.513 12.094 -2.588 -1.071 1.254 CAD 9HW 26 9HW CAC C20 C 0 1 Y N N 17.249 -5.024 13.373 -3.967 -1.076 1.252 CAC 9HW 27 9HW CAB C21 C 0 1 Y N N 16.997 -3.676 13.565 -4.666 -0.030 0.672 CAB 9HW 28 9HW CLA CL1 CL 0 0 N N N 16.746 -3.076 15.182 -6.402 -0.043 0.674 CLA 9HW 29 9HW CAG C22 C 0 1 Y N N 16.950 -2.807 12.494 -3.984 1.026 0.091 CAG 9HW 30 9HW CAF C23 C 0 1 Y N N 17.144 -3.296 11.213 -2.605 1.044 0.091 CAF 9HW 31 9HW HBD H1 H 0 1 N N N 18.904 -12.380 11.166 3.069 -5.492 -2.251 HBD 9HW 32 9HW HBE H2 H 0 1 N N N 17.492 -12.468 10.060 1.566 -6.416 -2.486 HBE 9HW 33 9HW HBF H3 H 0 1 N N N 18.993 -11.634 9.535 1.727 -4.787 -3.184 HBF 9HW 34 9HW HBB H4 H 0 1 N N N 18.654 -9.919 11.286 0.327 -4.745 -1.138 HBB 9HW 35 9HW HBC H5 H 0 1 N N N 17.152 -10.752 11.811 1.669 -5.450 -0.205 HBC 9HW 36 9HW HBJ H6 H 0 1 N N N 16.090 -9.968 9.905 2.608 -3.117 -1.490 HBJ 9HW 37 9HW HAY H7 H 0 1 N N N 15.852 -8.548 8.139 1.931 -0.739 -0.416 HAY 9HW 38 9HW HA0 H8 H 0 1 N N N 17.051 -9.979 6.506 4.119 -1.904 -0.363 HA0 9HW 39 9HW HA1 H9 H 0 1 N N N 16.646 -8.378 5.800 4.129 -0.478 0.701 HA1 9HW 40 9HW HAZ H10 H 0 1 N N N 18.323 -8.723 6.341 3.968 -2.108 1.398 HAZ 9HW 41 9HW HAJ H11 H 0 1 N N N 18.215 -6.711 7.586 1.882 -1.391 2.568 HAJ 9HW 42 9HW HAW H12 H 0 1 N N N 14.114 -3.042 5.192 3.493 4.259 0.445 HAW 9HW 43 9HW HAX H13 H 0 1 N N N 15.054 -2.304 6.532 1.715 4.324 0.483 HAX 9HW 44 9HW HAV H14 H 0 1 N N N 15.873 -2.740 4.994 2.655 4.851 1.899 HAV 9HW 45 9HW HAO H15 H 0 1 N N N 17.719 -3.123 5.440 2.679 3.019 -1.059 HAO 9HW 46 9HW HAP H16 H 0 1 N N N 19.851 -1.969 6.000 1.650 2.924 -3.286 HAP 9HW 47 9HW HBI H17 H 0 1 N N N 22.613 -0.836 7.910 -0.345 2.089 -5.903 HBI 9HW 48 9HW HBG H18 H 0 1 N N N 21.930 -1.747 6.520 0.131 3.283 -4.672 HBG 9HW 49 9HW HBH H19 H 0 1 N N N 20.981 -0.425 7.282 1.239 1.958 -5.102 HBH 9HW 50 9HW HAR H20 H 0 1 N N N 19.806 -3.747 9.904 -1.189 0.072 -1.867 HAR 9HW 51 9HW HAD H21 H 0 1 N N N 17.628 -6.565 11.937 -2.045 -1.887 1.707 HAD 9HW 52 9HW HAC H22 H 0 1 N N N 17.295 -5.692 14.220 -4.504 -1.898 1.704 HAC 9HW 53 9HW HAG H23 H 0 1 N N N 16.764 -1.755 12.653 -4.534 1.839 -0.361 HAG 9HW 54 9HW HAF H24 H 0 1 N N N 17.100 -2.626 10.367 -2.074 1.870 -0.358 HAF 9HW 55 # 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 9HW CAV CAU SING N N 1 9HW NAT CAU DOUB Y N 2 9HW NAT NAS SING Y N 3 9HW CAU NAL SING Y N 4 9HW CAO CAP DOUB Y N 5 9HW CAO CAM SING Y N 6 9HW CAY CAW SING N N 7 9HW NAS CAK DOUB Y N 8 9HW CAP CAQ SING Y N 9 9HW NAL CAK SING Y N 10 9HW NAL CAM SING N N 11 9HW CAK CAJ SING N N 12 9HW CAM CAN DOUB Y N 13 9HW CBE OBD SING N N 14 9HW CAW CAJ SING N N 15 9HW CAW CAX SING N N 16 9HW CAQ OBD SING N N 17 9HW CAQ CAR DOUB Y N 18 9HW CAJ NAI SING N N 19 9HW CAN CAR SING Y N 20 9HW CAN CAH SING N N 21 9HW CAX OBA DOUB N N 22 9HW CAX NAZ SING N N 23 9HW NAI CAH DOUB N N 24 9HW CAH CAE SING N N 25 9HW NAZ CBB SING N N 26 9HW CBC CBB SING N N 27 9HW CAE CAF DOUB Y N 28 9HW CAE CAD SING Y N 29 9HW CAF CAG SING Y N 30 9HW CAD CAC DOUB Y N 31 9HW CAG CAB DOUB Y N 32 9HW CAC CAB SING Y N 33 9HW CAB CLA SING N N 34 9HW CBC HBD SING N N 35 9HW CBC HBE SING N N 36 9HW CBC HBF SING N N 37 9HW CBB HBB SING N N 38 9HW CBB HBC SING N N 39 9HW NAZ HBJ SING N N 40 9HW CAW HAY SING N N 41 9HW CAY HA0 SING N N 42 9HW CAY HA1 SING N N 43 9HW CAY HAZ SING N N 44 9HW CAJ HAJ SING N N 45 9HW CAV HAW SING N N 46 9HW CAV HAX SING N N 47 9HW CAV HAV SING N N 48 9HW CAO HAO SING N N 49 9HW CAP HAP SING N N 50 9HW CBE HBI SING N N 51 9HW CBE HBG SING N N 52 9HW CBE HBH SING N N 53 9HW CAR HAR SING N N 54 9HW CAD HAD SING N N 55 9HW CAC HAC SING N N 56 9HW CAG HAG SING N N 57 9HW CAF HAF SING N N 58 # 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 9HW InChI InChI 1.03 "InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-11-10-17(31-4)12-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1" 9HW InChIKey InChI 1.03 LTQHMHHEKFOBRX-XCLFUZPHSA-N 9HW SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14" 9HW SMILES CACTVS 3.385 "CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14" 9HW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)[C@H](C)[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C" 9HW SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)C(C)C1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 9HW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-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 9HW "Create component" 2017-05-24 EBI 9HW "Initial release" 2018-02-14 RCSB #