data_62V # _chem_comp.id 62V _chem_comp.name "6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-18 _chem_comp.pdbx_modified_date 2016-02-05 _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 308.762 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62V _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 5HM0 _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 62V CAQ C1 C 0 1 Y N N -10.338 6.922 -4.871 -2.377 1.266 0.909 CAQ 62V 1 62V CAR C2 C 0 1 Y N N -9.679 6.458 -6.032 -3.702 1.213 0.529 CAR 62V 2 62V CAS C3 C 0 1 Y N N -8.578 5.628 -5.846 -4.129 0.250 -0.370 CAS 62V 3 62V CLAV CL1 CL 0 0 N N N -7.603 5.009 -7.220 -5.798 0.189 -0.843 CLAV 62V 4 62V CAT C4 C 0 1 Y N N -8.088 5.297 -4.613 -3.230 -0.664 -0.892 CAT 62V 5 62V CAU C5 C 0 1 Y N N -8.707 5.801 -3.485 -1.902 -0.620 -0.519 CAU 62V 6 62V CAP C6 C 0 1 Y N N -9.860 6.560 -3.603 -1.467 0.348 0.386 CAP 62V 7 62V CAG C7 C 0 1 N N N -10.530 6.991 -2.434 -0.041 0.404 0.785 CAG 62V 8 62V NAH N1 N 0 1 N N N -11.869 7.135 -2.558 0.379 1.553 1.186 NAH 62V 9 62V CAI C8 C 0 1 N N N -12.800 7.408 -1.453 1.757 1.777 1.637 CAI 62V 10 62V CAJ C9 C 0 1 Y N N -12.693 6.330 -0.534 2.674 1.492 0.477 CAJ 62V 11 62V OAL O1 O 0 1 Y N N -13.802 5.579 -0.225 3.551 2.306 -0.113 OAL 62V 12 62V NAM N2 N 0 1 Y N N -13.438 4.570 0.611 4.100 1.764 -1.050 NAM 62V 13 62V CAN C10 C 0 1 Y N N -12.115 4.749 0.814 3.698 0.532 -1.206 CAN 62V 14 62V CAO C11 C 0 1 N N N -11.369 3.748 1.692 4.152 -0.446 -2.259 CAO 62V 15 62V CAK C12 C 0 1 Y N N -11.643 5.798 0.061 2.748 0.306 -0.184 CAK 62V 16 62V CAF C13 C 0 1 Y N N -10.379 6.336 -0.008 2.008 -0.921 0.163 CAF 62V 17 62V CAE C14 C 0 1 Y N N -9.869 6.959 -1.173 0.698 -0.856 0.674 CAE 62V 18 62V CAD C15 C 0 1 Y N N -8.570 7.497 -1.142 0.067 -2.041 1.075 CAD 62V 19 62V CAC C16 C 0 1 Y N N -7.808 7.488 0.036 0.700 -3.254 0.933 CAC 62V 20 62V CAB C17 C 0 1 Y N N -8.272 6.835 1.169 1.972 -3.321 0.388 CAB 62V 21 62V CAA C18 C 0 1 Y N N -9.594 6.332 1.163 2.625 -2.160 -0.002 CAA 62V 22 62V H1 H1 H 0 1 N N N -11.209 7.555 -4.960 -2.044 2.020 1.607 H1 62V 23 62V H2 H2 H 0 1 N N N -10.015 6.736 -7.020 -4.407 1.924 0.934 H2 62V 24 62V H3 H3 H 0 1 N N N -7.228 4.650 -4.522 -3.568 -1.413 -1.593 H3 62V 25 62V H4 H4 H 0 1 N N N -8.291 5.603 -2.508 -1.202 -1.334 -0.927 H4 62V 26 62V H5 H5 H 0 1 N N N -12.530 8.353 -0.958 1.877 2.812 1.956 H5 62V 27 62V H6 H6 H 0 1 N N N -13.829 7.476 -1.836 1.989 1.106 2.464 H6 62V 28 62V H7 H7 H 0 1 N N N -12.070 2.980 2.051 5.011 -1.006 -1.888 H7 62V 29 62V H8 H8 H 0 1 N N N -10.570 3.270 1.106 3.340 -1.136 -2.488 H8 62V 30 62V H9 H9 H 0 1 N N N -10.928 4.272 2.553 4.434 0.096 -3.161 H9 62V 31 62V H10 H10 H 0 1 N N N -8.152 7.925 -2.041 -0.926 -2.001 1.499 H10 62V 32 62V H11 H11 H 0 1 N N N -6.854 7.993 0.061 0.204 -4.160 1.250 H11 62V 33 62V H12 H12 H 0 1 N N N -7.639 6.714 2.035 2.454 -4.279 0.259 H12 62V 34 62V H13 H13 H 0 1 N N N -10.012 5.936 2.077 3.618 -2.214 -0.425 H13 62V 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 62V CLAV CAS SING N N 1 62V CAR CAS DOUB Y N 2 62V CAR CAQ SING Y N 3 62V CAS CAT SING Y N 4 62V CAQ CAP DOUB Y N 5 62V CAT CAU DOUB Y N 6 62V CAP CAU SING Y N 7 62V CAP CAG SING N N 8 62V NAH CAG DOUB N N 9 62V NAH CAI SING N N 10 62V CAG CAE SING N N 11 62V CAI CAJ SING N N 12 62V CAE CAD DOUB Y N 13 62V CAE CAF SING Y N 14 62V CAD CAC SING Y N 15 62V CAJ OAL SING Y N 16 62V CAJ CAK DOUB Y N 17 62V OAL NAM SING Y N 18 62V CAF CAK SING N N 19 62V CAF CAA DOUB Y N 20 62V CAC CAB DOUB Y N 21 62V CAK CAN SING Y N 22 62V NAM CAN DOUB Y N 23 62V CAN CAO SING N N 24 62V CAA CAB SING Y N 25 62V CAQ H1 SING N N 26 62V CAR H2 SING N N 27 62V CAT H3 SING N N 28 62V CAU H4 SING N N 29 62V CAI H5 SING N N 30 62V CAI H6 SING N N 31 62V CAO H7 SING N N 32 62V CAO H8 SING N N 33 62V CAO H9 SING N N 34 62V CAD H10 SING N N 35 62V CAC H11 SING N N 36 62V CAB H12 SING N N 37 62V CAA H13 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 62V SMILES ACDLabs 12.01 "c1c(ccc(c1)Cl)C=2c4c(c3c(CN=2)onc3C)cccc4" 62V InChI InChI 1.03 "InChI=1S/C18H13ClN2O/c1-11-17-14-4-2-3-5-15(14)18(20-10-16(17)22-21-11)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3" 62V InChIKey InChI 1.03 LVBAGZIAQBWUJP-UHFFFAOYSA-N 62V SMILES_CANONICAL CACTVS 3.385 "Cc1noc2CN=C(c3ccc(Cl)cc3)c4ccccc4c12" 62V SMILES CACTVS 3.385 "Cc1noc2CN=C(c3ccc(Cl)cc3)c4ccccc4c12" 62V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1c-2c(on1)CN=C(c3c2cccc3)c4ccc(cc4)Cl" 62V SMILES "OpenEye OEToolkits" 2.0.4 "Cc1c-2c(on1)CN=C(c3c2cccc3)c4ccc(cc4)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 62V "SYSTEMATIC NAME" ACDLabs 12.01 "6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine" 62V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-(4-chlorophenyl)-1-methyl-4~{H}-[1,2]oxazolo[5,4-d][2]benzazepine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 62V "Create component" 2016-01-18 RCSB 62V "Initial release" 2016-02-10 RCSB #