data_08H # _chem_comp.id 08H _chem_comp.name "8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C17 H13 Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ALPRAZOLAM _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-13 _chem_comp.pdbx_modified_date 2020-06-17 _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 308.765 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 08H _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 3U5J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 08H CAS CAS C 0 1 Y N N 29.121 15.727 -1.182 -0.046 0.309 -0.382 CAS 08H 1 08H CAJ CAJ C 0 1 Y N N 27.843 15.159 -1.053 -1.020 1.309 -0.524 CAJ 08H 2 08H CAP CAP C 0 1 Y N N 27.286 15.083 0.217 -0.703 2.631 -0.307 CAP 08H 3 08H CLAB CLAB CL 0 0 N N N 25.701 14.389 0.432 -1.922 3.854 -0.488 CLAB 08H 4 08H CAH CAH C 0 1 Y N N 27.915 15.578 1.366 0.585 2.989 0.056 CAH 08H 5 08H CAI CAI C 0 1 Y N N 29.192 16.150 1.224 1.558 2.019 0.189 CAI 08H 6 08H CAU CAU C 0 1 Y N N 29.763 16.230 -0.040 1.256 0.681 -0.040 CAU 08H 7 08H NAV NAV N 0 1 Y N N 31.023 16.810 -0.046 2.287 -0.255 0.048 NAV 08H 8 08H CAR CAR C 0 1 Y N N 31.533 17.872 0.633 3.333 -0.264 0.915 CAR 08H 9 08H CAA CAA C 0 1 N N N 30.806 18.822 1.603 3.585 0.721 2.028 CAA 08H 10 08H NAM NAM N 0 1 Y N N 32.815 18.037 0.299 4.080 -1.290 0.601 NAM 08H 11 08H NAN NAN N 0 1 Y N N 33.151 17.112 -0.526 3.558 -1.925 -0.391 NAN 08H 12 08H CAT CAT C 0 1 Y N N 32.058 16.349 -0.758 2.450 -1.343 -0.748 CAT 08H 13 08H CAK CAK C 0 1 N N N 31.956 15.215 -1.730 1.483 -1.786 -1.816 CAK 08H 14 08H NAL NAL N 0 1 N N N 30.979 15.691 -2.746 0.185 -2.023 -1.174 NAL 08H 15 08H CAO CAO C 0 1 N N N 29.651 15.777 -2.509 -0.457 -1.086 -0.571 CAO 08H 16 08H CAQ CAQ C 0 1 Y N N 28.859 16.264 -3.614 -1.770 -1.461 0.002 CAQ 08H 17 08H CAF CAF C 0 1 Y N N 27.692 16.991 -3.398 -2.485 -2.535 -0.529 CAF 08H 18 08H CAD CAD C 0 1 Y N N 26.958 17.533 -4.455 -3.708 -2.880 0.010 CAD 08H 19 08H CAC CAC C 0 1 Y N N 27.343 17.328 -5.777 -4.225 -2.163 1.074 CAC 08H 20 08H CAE CAE C 0 1 Y N N 28.491 16.593 -5.996 -3.521 -1.097 1.605 CAE 08H 21 08H CAG CAG C 0 1 Y N N 29.227 16.066 -4.939 -2.295 -0.746 1.079 CAG 08H 22 08H H1 H1 H 0 1 N N N 27.309 14.792 -1.917 -2.027 1.039 -0.806 H1 08H 23 08H H2 H2 H 0 1 N N N 27.434 15.522 2.332 0.828 4.026 0.234 H2 08H 24 08H H3 H3 H 0 1 N N N 29.723 16.523 2.088 2.561 2.302 0.472 H3 08H 25 08H H4 H4 H 0 1 N N N 31.501 19.605 1.940 3.023 0.421 2.913 H4 08H 26 08H H5 H5 H 0 1 N N N 29.952 19.287 1.089 4.649 0.740 2.263 H5 08H 27 08H H6 H6 H 0 1 N N N 30.445 18.253 2.472 3.264 1.714 1.714 H6 08H 28 08H H7 H7 H 0 1 N N N 31.603 14.297 -1.237 1.384 -1.007 -2.572 H7 08H 29 08H H8 H8 H 0 1 N N N 32.931 14.993 -2.188 1.840 -2.706 -2.279 H8 08H 30 08H H12 H12 H 0 1 N N N 27.345 17.140 -2.386 -2.083 -3.095 -1.360 H12 08H 31 08H H13 H13 H 0 1 N N N 26.077 18.121 -4.243 -4.262 -3.711 -0.401 H13 08H 32 08H H14 H14 H 0 1 N N N 26.767 17.728 -6.598 -5.183 -2.436 1.492 H14 08H 33 08H H15 H15 H 0 1 N N N 28.825 16.423 -7.009 -3.930 -0.541 2.436 H15 08H 34 08H H16 H16 H 0 1 N N N 30.111 15.485 -5.155 -1.746 0.086 1.494 H16 08H 35 # # 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 08H CAE CAC DOUB Y N 1 08H CAE CAG SING Y N 2 08H CAC CAD SING Y N 3 08H CAG CAQ DOUB Y N 4 08H CAD CAF DOUB Y N 5 08H CAQ CAF SING Y N 6 08H CAQ CAO SING N N 7 08H NAL CAO DOUB N N 8 08H NAL CAK SING N N 9 08H CAO CAS SING N N 10 08H CAK CAT SING N N 11 08H CAS CAJ DOUB Y N 12 08H CAS CAU SING Y N 13 08H CAJ CAP SING Y N 14 08H CAT NAN DOUB Y N 15 08H CAT NAV SING Y N 16 08H NAN NAM SING Y N 17 08H NAV CAU SING N N 18 08H NAV CAR SING Y N 19 08H CAU CAI DOUB Y N 20 08H CAP CLAB SING N N 21 08H CAP CAH DOUB Y N 22 08H NAM CAR DOUB Y N 23 08H CAR CAA SING N N 24 08H CAI CAH SING Y N 25 08H CAJ H1 SING N N 26 08H CAH H2 SING N N 27 08H CAI H3 SING N N 28 08H CAA H4 SING N N 29 08H CAA H5 SING N N 30 08H CAA H6 SING N N 31 08H CAK H7 SING N N 32 08H CAK H8 SING N N 33 08H CAF H12 SING N N 34 08H CAD H13 SING N N 35 08H CAC H14 SING N N 36 08H CAE H15 SING N N 37 08H CAG H16 SING N N 38 # # 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 08H SMILES ACDLabs 12.01 "Clc2cc1C(=NCc3nnc(n3c1cc2)C)c4ccccc4" 08H InChI InChI 1.03 "InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3" 08H InChIKey InChI 1.03 VREFGVBLTWBCJP-UHFFFAOYSA-N 08H SMILES_CANONICAL CACTVS 3.370 "Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12" 08H SMILES CACTVS 3.370 "Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12" 08H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl" 08H SMILES "OpenEye OEToolkits" 1.7.2 "Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl" # # 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 08H "SYSTEMATIC NAME" ACDLabs 12.01 "8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" 08H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "8-chloranyl-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 08H "Create component" 2011-10-13 RCSB 08H "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 08H _pdbx_chem_comp_synonyms.name ALPRAZOLAM _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##