data_9HQ # _chem_comp.id 9HQ _chem_comp.name "(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-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 9HQ _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 5O3H _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 9HQ CBE C1 C 0 1 N N N -18.222 -11.979 -10.603 1.592 5.401 2.836 CBE 9HQ 1 9HQ CBD C2 C 0 1 N N N -17.692 -10.646 -11.008 0.972 4.892 1.534 CBD 9HQ 2 9HQ NAZ N1 N 0 1 N N N -17.097 -9.906 -9.957 1.613 3.632 1.148 NAZ 9HQ 3 9HQ CAX C3 C 0 1 N N N -17.759 -9.051 -9.113 1.226 2.995 0.025 CAX 9HQ 4 9HQ OBA O1 O 0 1 N N N -18.981 -8.852 -9.194 0.347 3.465 -0.666 OBA 9HQ 5 9HQ CAW C4 C 0 1 N N R -17.016 -8.342 -8.050 1.886 1.700 -0.372 CAW 9HQ 6 9HQ CAY C5 C 0 1 N N N -17.304 -8.859 -6.661 3.384 1.933 -0.577 CAY 9HQ 7 9HQ CAJ C6 C 0 1 N N S -17.197 -6.828 -8.184 1.266 1.190 -1.675 CAJ 9HQ 8 9HQ NAI N2 N 0 1 N N N -17.074 -6.315 -9.574 -0.163 0.926 -1.475 NAI 9HQ 9 9HQ CAK C7 C 0 1 Y N N -16.298 -6.068 -7.344 1.921 -0.106 -2.079 CAK 9HQ 10 9HQ NAS N3 N 0 1 Y N N -15.162 -6.433 -6.806 2.582 -0.352 -3.174 NAS 9HQ 11 9HQ NAT N4 N 0 1 Y N N -14.648 -5.348 -6.157 2.957 -1.585 -3.185 NAT 9HQ 12 9HQ CAU C8 C 0 1 Y N N -15.447 -4.320 -6.278 2.562 -2.180 -2.090 CAU 9HQ 13 9HQ CAV C9 C 0 1 N N N -15.275 -3.004 -5.734 2.783 -3.626 -1.725 CAV 9HQ 14 9HQ NAL N5 N 0 1 Y N N -16.557 -4.729 -7.066 1.914 -1.247 -1.344 NAL 9HQ 15 9HQ CAM C10 C 0 1 Y N N -17.740 -4.037 -7.522 1.378 -1.395 -0.064 CAM 9HQ 16 9HQ CAO C11 C 0 1 Y N N -18.424 -3.162 -6.668 2.036 -2.227 0.832 CAO 9HQ 17 9HQ CAP C12 C 0 1 Y N N -19.584 -2.478 -7.069 1.561 -2.380 2.125 CAP 9HQ 18 9HQ OBB O2 O 0 1 N N N -20.228 -1.645 -6.251 2.209 -3.197 2.995 OBB 9HQ 19 9HQ CBC C13 C 0 1 N N N -21.408 -0.986 -6.751 1.663 -3.307 4.311 CBC 9HQ 20 9HQ CAQ C14 C 0 1 Y N N -20.039 -2.705 -8.333 0.421 -1.696 2.530 CAQ 9HQ 21 9HQ CAR C15 C 0 1 Y N N -19.353 -3.571 -9.187 -0.246 -0.881 1.647 CAR 9HQ 22 9HQ CAN C16 C 0 1 Y N N -18.183 -4.263 -8.833 0.213 -0.729 0.329 CAN 9HQ 23 9HQ CAH C17 C 0 1 N N N -17.547 -5.189 -9.839 -0.584 0.093 -0.587 CAH 9HQ 24 9HQ CAE C18 C 0 1 Y N N -17.350 -4.626 -11.233 -2.054 -0.053 -0.478 CAE 9HQ 25 9HQ CAD C19 C 0 1 Y N N -17.136 -3.259 -11.465 -2.892 0.991 -0.870 CAD 9HQ 26 9HQ CAC C20 C 0 1 Y N N -16.928 -2.755 -12.737 -4.260 0.850 -0.766 CAC 9HQ 27 9HQ CAB C21 C 0 1 Y N N -16.974 -3.611 -13.777 -4.802 -0.326 -0.275 CAB 9HQ 28 9HQ CLA CL1 CL 0 0 N N N -16.719 -2.994 -15.384 -6.525 -0.494 -0.142 CLA 9HQ 29 9HQ CAG C22 C 0 1 Y N N -17.178 -4.956 -13.634 -3.975 -1.365 0.115 CAG 9HQ 30 9HQ CAF C23 C 0 1 Y N N -17.374 -5.450 -12.334 -2.606 -1.237 0.011 CAF 9HQ 31 9HQ HBJ H1 H 0 1 N N N -18.663 -12.480 -11.477 1.443 4.662 3.623 HBJ 9HQ 32 9HQ HBI H2 H 0 1 N N N -17.402 -12.594 -10.204 2.659 5.567 2.690 HBI 9HQ 33 9HQ HBH H3 H 0 1 N N N -18.992 -11.847 -9.829 1.114 6.338 3.124 HBH 9HQ 34 9HQ HBG H4 H 0 1 N N N -16.935 -10.801 -11.791 -0.095 4.726 1.680 HBG 9HQ 35 9HQ HBF H5 H 0 1 N N N -18.525 -10.055 -11.416 1.120 5.631 0.747 HBF 9HQ 36 9HQ HBK H6 H 0 1 N N N -16.113 -10.016 -9.819 2.317 3.257 1.700 HBK 9HQ 37 9HQ HAY H7 H 0 1 N N N -15.949 -8.535 -8.233 1.738 0.961 0.414 HAY 9HQ 38 9HQ HA1 H8 H 0 1 N N N -16.718 -8.286 -5.927 3.533 2.672 -1.364 HA1 9HQ 39 9HQ HA0 H9 H 0 1 N N N -18.376 -8.746 -6.443 3.826 2.296 0.351 HA0 9HQ 40 9HQ HAZ H10 H 0 1 N N N -17.028 -9.922 -6.601 3.862 0.996 -0.865 HAZ 9HQ 41 9HQ HAJ H11 H 0 1 N N N -18.222 -6.607 -7.852 1.399 1.932 -2.462 HAJ 9HQ 42 9HQ HAX H12 H 0 1 N N N -14.333 -2.961 -5.168 3.722 -3.724 -1.181 HAX 9HQ 43 9HQ HAV H13 H 0 1 N N N -15.245 -2.270 -6.553 1.961 -3.971 -1.096 HAV 9HQ 44 9HQ HAW H14 H 0 1 N N N -16.116 -2.772 -5.064 2.824 -4.228 -2.632 HAW 9HQ 45 9HQ HAO H15 H 0 1 N N N -18.047 -3.008 -5.668 2.923 -2.758 0.520 HAO 9HQ 46 9HQ HBC H16 H 0 1 N N N -21.825 -0.336 -5.968 1.653 -2.324 4.784 HBC 9HQ 47 9HQ HBD H17 H 0 1 N N N -21.144 -0.378 -7.629 0.645 -3.691 4.251 HBD 9HQ 48 9HQ HBE H18 H 0 1 N N N -22.155 -1.740 -7.038 2.274 -3.988 4.903 HBE 9HQ 49 9HQ HAQ H19 H 0 1 N N N -20.936 -2.212 -8.677 0.057 -1.805 3.541 HAQ 9HQ 50 9HQ HAR H20 H 0 1 N N N -19.747 -3.718 -10.182 -1.130 -0.353 1.969 HAR 9HQ 51 9HQ HAD H21 H 0 1 N N N -17.134 -2.579 -10.626 -2.470 1.909 -1.253 HAD 9HQ 52 9HQ HAC H22 H 0 1 N N N -16.734 -1.704 -12.892 -4.910 1.658 -1.069 HAC 9HQ 53 9HQ HAG H23 H 0 1 N N N -17.188 -5.614 -14.490 -4.403 -2.280 0.498 HAG 9HQ 54 9HQ HAF H24 H 0 1 N N N -17.548 -6.507 -12.195 -1.961 -2.049 0.316 HAF 9HQ 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 9HQ CLA CAB SING N N 1 9HQ CAB CAG DOUB Y N 2 9HQ CAB CAC SING Y N 3 9HQ CAG CAF SING Y N 4 9HQ CAC CAD DOUB Y N 5 9HQ CAF CAE DOUB Y N 6 9HQ CAD CAE SING Y N 7 9HQ CAE CAH SING N N 8 9HQ CBD CBE SING N N 9 9HQ CBD NAZ SING N N 10 9HQ NAZ CAX SING N N 11 9HQ CAH NAI DOUB N N 12 9HQ CAH CAN SING N N 13 9HQ NAI CAJ SING N N 14 9HQ OBA CAX DOUB N N 15 9HQ CAR CAN DOUB Y N 16 9HQ CAR CAQ SING Y N 17 9HQ CAX CAW SING N N 18 9HQ CAN CAM SING Y N 19 9HQ CAQ CAP DOUB Y N 20 9HQ CAJ CAW SING N N 21 9HQ CAJ CAK SING N N 22 9HQ CAW CAY SING N N 23 9HQ CAM NAL SING N N 24 9HQ CAM CAO DOUB Y N 25 9HQ CAK NAL SING Y N 26 9HQ CAK NAS DOUB Y N 27 9HQ CAP CAO SING Y N 28 9HQ CAP OBB SING N N 29 9HQ NAL CAU SING Y N 30 9HQ NAS NAT SING Y N 31 9HQ CBC OBB SING N N 32 9HQ CAU NAT DOUB Y N 33 9HQ CAU CAV SING N N 34 9HQ CBE HBJ SING N N 35 9HQ CBE HBI SING N N 36 9HQ CBE HBH SING N N 37 9HQ CBD HBG SING N N 38 9HQ CBD HBF SING N N 39 9HQ NAZ HBK SING N N 40 9HQ CAW HAY SING N N 41 9HQ CAY HA1 SING N N 42 9HQ CAY HA0 SING N N 43 9HQ CAY HAZ SING N N 44 9HQ CAJ HAJ SING N N 45 9HQ CAV HAX SING N N 46 9HQ CAV HAV SING N N 47 9HQ CAV HAW SING N N 48 9HQ CAO HAO SING N N 49 9HQ CBC HBC SING N N 50 9HQ CBC HBD SING N N 51 9HQ CBC HBE SING N N 52 9HQ CAQ HAQ SING N N 53 9HQ CAR HAR SING N N 54 9HQ CAD HAD SING N N 55 9HQ CAC HAC SING N N 56 9HQ CAG HAG SING N N 57 9HQ 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 9HQ InChI InChI 1.03 "InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-12-17(31-4)10-11-18(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" 9HQ InChIKey InChI 1.03 SWPWVZYAERLDQC-XCLFUZPHSA-N 9HQ SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14" 9HQ SMILES CACTVS 3.385 "CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14" 9HQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)[C@H](C)[C@H]1c2nnc(n2-c3cc(ccc3C(=N1)c4ccc(cc4)Cl)OC)C" 9HQ SMILES "OpenEye OEToolkits" 2.0.6 "CCNC(=O)C(C)C1c2nnc(n2-c3cc(ccc3C(=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 9HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-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 9HQ "Create component" 2017-05-24 EBI 9HQ "Initial release" 2018-02-14 RCSB #