data_08J # _chem_comp.id 08J _chem_comp.name "8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C18 H13 Cl F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Midazolam _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 325.767 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 08J _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 3U5K _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 08J CAU CAU C 0 1 Y N N 76.140 -4.326 13.820 0.033 0.396 -0.477 CAU 08J 1 08J CAK CAK C 0 1 Y N N 76.487 -4.518 15.163 -0.901 1.441 -0.552 CAK 08J 2 08J CAP CAP C 0 1 Y N N 77.562 -3.790 15.708 -0.535 2.731 -0.239 CAP 08J 3 08J CLAC CLAC CL 0 0 N N N 78.061 -3.935 17.362 -1.704 4.010 -0.338 CLAC 08J 4 08J CAH CAH C 0 1 Y N N 78.286 -2.875 14.912 0.763 3.011 0.156 CAH 08J 5 08J CAI CAI C 0 1 Y N N 77.971 -2.694 13.571 1.696 1.997 0.224 CAI 08J 6 08J CAV CAV C 0 1 Y N N 76.891 -3.393 13.029 1.344 0.692 -0.101 CAV 08J 7 08J NAW NAW N 0 1 Y N N 76.710 -3.132 11.722 2.341 -0.288 -0.071 NAW 08J 8 08J CAR CAR C 0 1 Y N N 76.840 -1.965 11.040 3.382 -0.375 0.795 CAR 08J 9 08J CAA CAA C 0 1 N N N 77.201 -0.512 11.535 3.639 0.545 1.960 CAA 08J 10 08J NAN NAN N 0 1 Y N N 76.600 -2.225 9.758 4.122 -1.394 0.447 NAN 08J 11 08J CAJ CAJ C 0 1 Y N N 76.367 -3.530 9.616 3.575 -1.998 -0.621 CAJ 08J 12 08J CAS CAS C 0 1 Y N N 76.435 -4.082 10.819 2.457 -1.329 -0.947 CAS 08J 13 08J CAL CAL C 0 1 N N N 76.194 -5.556 11.140 1.487 -1.650 -2.055 CAL 08J 14 08J NAM NAM N 0 1 N N N 75.079 -5.607 12.081 0.173 -1.880 -1.443 NAM 08J 15 08J CAO CAO C 0 1 N N N 75.046 -5.114 13.335 -0.433 -0.963 -0.772 CAO 08J 16 08J CAT CAT C 0 1 Y N N 73.784 -5.290 13.972 -1.763 -1.326 -0.232 CAT 08J 17 08J CAG CAG C 0 1 Y N N 73.187 -4.208 14.623 -2.822 -1.593 -1.100 CAG 08J 18 08J CAE CAE C 0 1 Y N N 71.935 -4.322 15.242 -4.059 -1.930 -0.592 CAE 08J 19 08J CAD CAD C 0 1 Y N N 71.231 -5.530 15.209 -4.252 -2.004 0.777 CAD 08J 20 08J CAF CAF C 0 1 Y N N 71.794 -6.624 14.552 -3.209 -1.741 1.644 CAF 08J 21 08J CAQ CAQ C 0 1 Y N N 73.052 -6.507 13.932 -1.962 -1.407 1.148 CAQ 08J 22 08J FAB FAB F 0 1 N N N 73.510 -7.613 13.315 -0.940 -1.155 1.996 FAB 08J 23 08J H1 H1 H 0 1 N N N 75.936 -5.217 15.774 -1.915 1.232 -0.858 H1 08J 24 08J H2 H2 H 0 1 N N N 79.094 -2.309 15.351 1.045 4.023 0.409 H2 08J 25 08J H3 H3 H 0 1 N N N 78.553 -2.023 12.957 2.707 2.219 0.532 H3 08J 26 08J H4 H4 H 0 1 N N N 77.211 0.176 10.677 3.061 0.212 2.822 H4 08J 27 08J H5 H5 H 0 1 N N N 76.450 -0.176 12.265 4.701 0.530 2.208 H5 08J 28 08J H6 H6 H 0 1 N N N 78.194 -0.522 12.009 3.343 1.560 1.694 H6 08J 29 08J H7 H7 H 0 1 N N N 76.160 -4.044 8.689 3.964 -2.869 -1.128 H7 08J 30 08J H8 H8 H 0 1 N N N 75.947 -6.112 10.223 1.430 -0.813 -2.750 H8 08J 31 08J H9 H9 H 0 1 N N N 77.094 -6.002 11.588 1.812 -2.548 -2.581 H9 08J 32 08J H10 H10 H 0 1 N N N 73.703 -3.260 14.650 -2.674 -1.535 -2.168 H10 08J 33 08J H11 H11 H 0 1 N N N 71.510 -3.469 15.749 -4.879 -2.137 -1.263 H11 08J 34 08J H12 H12 H 0 1 N N N 70.265 -5.615 15.685 -5.223 -2.269 1.169 H12 08J 35 08J H13 H13 H 0 1 N N N 71.263 -7.564 14.519 -3.366 -1.800 2.711 H13 08J 36 # # 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 08J CAJ NAN SING Y N 1 08J CAJ CAS DOUB Y N 2 08J NAN CAR DOUB Y N 3 08J CAS CAL SING N N 4 08J CAS NAW SING Y N 5 08J CAR CAA SING N N 6 08J CAR NAW SING Y N 7 08J CAL NAM SING N N 8 08J NAW CAV SING N N 9 08J NAM CAO DOUB N N 10 08J CAV CAI DOUB Y N 11 08J CAV CAU SING Y N 12 08J FAB CAQ SING N N 13 08J CAO CAU SING N N 14 08J CAO CAT SING N N 15 08J CAI CAH SING Y N 16 08J CAU CAK DOUB Y N 17 08J CAQ CAT DOUB Y N 18 08J CAQ CAF SING Y N 19 08J CAT CAG SING Y N 20 08J CAF CAD DOUB Y N 21 08J CAG CAE DOUB Y N 22 08J CAH CAP DOUB Y N 23 08J CAK CAP SING Y N 24 08J CAD CAE SING Y N 25 08J CAP CLAC SING N N 26 08J CAK H1 SING N N 27 08J CAH H2 SING N N 28 08J CAI H3 SING N N 29 08J CAA H4 SING N N 30 08J CAA H5 SING N N 31 08J CAA H6 SING N N 32 08J CAJ H7 SING N N 33 08J CAL H8 SING N N 34 08J CAL H9 SING N N 35 08J CAG H10 SING N N 36 08J CAE H11 SING N N 37 08J CAD H12 SING N N 38 08J CAF H13 SING N N 39 # # 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 08J SMILES ACDLabs 12.01 "Fc4ccccc4C2=NCc1cnc(n1c3c2cc(Cl)cc3)C" 08J InChI InChI 1.03 "InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3" 08J InChIKey InChI 1.03 DDLIGBOFAVUZHB-UHFFFAOYSA-N 08J SMILES_CANONICAL CACTVS 3.370 "Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12" 08J SMILES CACTVS 3.370 "Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12" 08J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl" 08J SMILES "OpenEye OEToolkits" 1.7.2 "Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)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 08J "SYSTEMATIC NAME" ACDLabs 12.01 "8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine" 08J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "8-chloranyl-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-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 08J "Create component" 2011-10-13 RCSB 08J "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 08J _pdbx_chem_comp_synonyms.name Midazolam _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##