data_O57 # _chem_comp.id O57 _chem_comp.name "10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-11 _chem_comp.pdbx_modified_date 2019-12-13 _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 318.344 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O57 _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 6P8Q _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 O57 CAC C1 C 0 1 Y N N 33.878 -38.779 -1.482 4.434 -1.835 1.439 CAC O57 1 O57 CAD C2 C 0 1 Y N N 32.695 -39.091 -2.141 3.590 -2.745 0.831 CAD O57 2 O57 CAE C3 C 0 1 Y N N 34.557 -37.595 -1.750 4.394 -0.502 1.073 CAE O57 3 O57 CAF C4 C 0 1 Y N N 32.115 -31.080 -2.866 0.619 4.023 0.047 CAF O57 4 O57 CAG C5 C 0 1 Y N N 32.027 -32.244 -2.094 1.156 3.578 -1.146 CAG O57 5 O57 CAH C6 C 0 1 Y N N 32.199 -38.202 -3.093 2.709 -2.323 -0.147 CAH O57 6 O57 CAI C7 C 0 1 Y N N 34.058 -36.712 -2.704 3.513 -0.081 0.095 CAI O57 7 O57 CAJ C8 C 0 1 Y N N 36.899 -32.035 -7.111 -4.229 -0.202 1.094 CAJ O57 8 O57 CAK C9 C 0 1 Y N N 32.537 -31.141 -4.180 0.007 3.128 0.905 CAK O57 9 O57 CAL C10 C 0 1 Y N N 32.359 -33.492 -2.635 1.089 2.239 -1.482 CAL O57 10 O57 CAM C11 C 0 1 Y N N 35.559 -31.705 -6.864 -3.100 0.428 1.580 CAM O57 11 O57 CAN C12 C 0 1 Y N N 36.509 -34.330 -6.391 -2.932 -1.234 -0.630 CAN O57 12 O57 CAO C13 C 0 1 N N N 32.326 -36.067 -4.387 1.713 -0.532 -1.585 CAO O57 13 O57 CAQ C14 C 0 1 Y N N 37.365 -33.343 -6.873 -4.146 -1.021 -0.009 CAQ O57 14 O57 CAR C15 C 0 1 Y N N 32.880 -37.008 -3.369 2.673 -0.992 -0.518 CAR O57 15 O57 CAS C16 C 0 1 N N N 34.222 -35.106 -5.619 -0.482 -0.897 -0.767 CAS O57 16 O57 CAT C17 C 0 1 Y N N 34.679 -32.722 -6.396 -1.875 0.237 0.957 CAT O57 17 O57 CAU C18 C 0 1 Y N N 32.860 -32.411 -4.749 -0.069 1.784 0.571 CAU O57 18 O57 CAV C19 C 0 1 Y N N 35.137 -33.994 -6.133 -1.778 -0.616 -0.139 CAV O57 19 O57 CAW C20 C 0 1 Y N N 32.800 -33.583 -4.006 0.482 1.330 -0.623 CAW O57 20 O57 FAB F1 F 0 1 N N N 38.634 -33.656 -7.098 -5.259 -1.620 -0.486 FAB O57 21 O57 NAP N1 N 0 1 N N N 33.338 -32.332 -6.099 -0.748 0.905 1.424 NAP O57 22 O57 NAX N2 N 0 1 N N N 33.164 -34.879 -4.646 0.492 -0.023 -0.956 NAX O57 23 O57 OAA O1 O 0 1 N N N 34.345 -36.202 -6.113 -0.287 -2.036 -1.147 OAA O57 24 O57 H1 H1 H 0 1 N N N 34.276 -39.466 -0.750 5.123 -2.164 2.204 H1 O57 25 O57 H2 H2 H 0 1 N N N 32.168 -40.007 -1.919 3.618 -3.785 1.121 H2 O57 26 O57 H3 H3 H 0 1 N N N 35.468 -37.361 -1.220 5.051 0.209 1.551 H3 O57 27 O57 H4 H4 H 0 1 N N N 31.851 -30.127 -2.431 0.683 5.069 0.311 H4 O57 28 O57 H5 H5 H 0 1 N N N 31.699 -32.179 -1.067 1.628 4.279 -1.819 H5 O57 29 O57 H6 H6 H 0 1 N N N 31.286 -38.434 -3.621 2.049 -3.034 -0.622 H6 O57 30 O57 H7 H7 H 0 1 N N N 34.589 -35.798 -2.925 3.481 0.960 -0.190 H7 O57 31 O57 H8 H8 H 0 1 N N N 37.577 -31.283 -7.486 -5.181 -0.051 1.582 H8 O57 32 O57 H9 H9 H 0 1 N N N 32.622 -30.240 -4.770 -0.412 3.477 1.837 H9 O57 33 O57 H10 H10 H 0 1 N N N 32.285 -34.383 -2.029 1.510 1.898 -2.417 H10 O57 34 O57 H11 H11 H 0 1 N N N 35.201 -30.699 -7.026 -3.171 1.071 2.445 H11 O57 35 O57 H12 H12 H 0 1 N N N 36.871 -35.332 -6.214 -2.874 -1.878 -1.495 H12 O57 36 O57 H13 H13 H 0 1 N N N 31.342 -35.723 -4.036 2.176 0.259 -2.174 H13 O57 37 O57 H14 H14 H 0 1 N N N 32.207 -36.616 -5.333 1.465 -1.371 -2.235 H14 O57 38 O57 H15 H15 H 0 1 N N N 32.736 -32.006 -6.828 -0.435 0.763 2.332 H15 O57 39 # # 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 O57 CAJ CAQ DOUB Y N 1 O57 CAJ CAM SING Y N 2 O57 FAB CAQ SING N N 3 O57 CAQ CAN SING Y N 4 O57 CAM CAT DOUB Y N 5 O57 CAT CAV SING Y N 6 O57 CAT NAP SING N N 7 O57 CAN CAV DOUB Y N 8 O57 CAV CAS SING N N 9 O57 OAA CAS DOUB N N 10 O57 NAP CAU SING N N 11 O57 CAS NAX SING N N 12 O57 CAU CAK DOUB Y N 13 O57 CAU CAW SING Y N 14 O57 NAX CAO SING N N 15 O57 NAX CAW SING N N 16 O57 CAO CAR SING N N 17 O57 CAK CAF SING Y N 18 O57 CAW CAL DOUB Y N 19 O57 CAR CAH DOUB Y N 20 O57 CAR CAI SING Y N 21 O57 CAH CAD SING Y N 22 O57 CAF CAG DOUB Y N 23 O57 CAI CAE DOUB Y N 24 O57 CAL CAG SING Y N 25 O57 CAD CAC DOUB Y N 26 O57 CAE CAC SING Y N 27 O57 CAC H1 SING N N 28 O57 CAD H2 SING N N 29 O57 CAE H3 SING N N 30 O57 CAF H4 SING N N 31 O57 CAG H5 SING N N 32 O57 CAH H6 SING N N 33 O57 CAI H7 SING N N 34 O57 CAJ H8 SING N N 35 O57 CAK H9 SING N N 36 O57 CAL H10 SING N N 37 O57 CAM H11 SING N N 38 O57 CAN H12 SING N N 39 O57 CAO H13 SING N N 40 O57 CAO H14 SING N N 41 O57 NAP H15 SING N N 42 # # 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 O57 SMILES ACDLabs 12.01 "c1ccc(cc1)CN4C(c2cc(ccc2Nc3ccccc34)F)=O" O57 InChI InChI 1.03 "InChI=1S/C20H15FN2O/c21-15-10-11-17-16(12-15)20(24)23(13-14-6-2-1-3-7-14)19-9-5-4-8-18(19)22-17/h1-12,22H,13H2" O57 InChIKey InChI 1.03 KPJCQYLIQBFEHH-UHFFFAOYSA-N O57 SMILES_CANONICAL CACTVS 3.385 "Fc1ccc2Nc3ccccc3N(Cc4ccccc4)C(=O)c2c1" O57 SMILES CACTVS 3.385 "Fc1ccc2Nc3ccccc3N(Cc4ccccc4)C(=O)c2c1" O57 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2c3ccccc3Nc4ccc(cc4C2=O)F" O57 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2c3ccccc3Nc4ccc(cc4C2=O)F" # # 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 O57 "SYSTEMATIC NAME" ACDLabs 12.01 "10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one" O57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "8-fluoranyl-5-(phenylmethyl)-11~{H}-benzo[b][1,4]benzodiazepin-6-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O57 "Create component" 2019-06-11 RCSB O57 "Initial release" 2019-12-18 RCSB ##