data_2NJ # _chem_comp.id 2NJ _chem_comp.name "(4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-17 _chem_comp.pdbx_modified_date 2014-09-05 _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 252.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2NJ _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 4PCI _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 2NJ O O1 O 0 1 N N N 14.769 4.614 0.096 -2.036 -2.937 -0.406 O 2NJ 1 2NJ C9 C1 C 0 1 N N N 13.769 5.322 0.201 -1.600 -1.805 -0.407 C9 2NJ 2 2NJ N N1 N 0 1 N N N 12.600 4.948 -0.304 -2.416 -0.772 -0.104 N 2NJ 3 2NJ C C2 C 0 1 N N N 12.473 3.717 -1.085 -3.841 -1.016 0.131 C 2NJ 4 2NJ C8 C3 C 0 1 N N N 13.806 6.644 0.932 -0.152 -1.562 -0.741 C8 2NJ 5 2NJ C7 C4 C 0 1 N N S 13.271 6.462 2.353 0.636 -1.247 0.532 C7 2NJ 6 2NJ C10 C5 C 0 1 Y N N 13.321 7.772 3.074 1.959 -0.627 0.161 C10 2NJ 7 2NJ C15 C6 C 0 1 Y N N 12.352 8.763 2.891 3.137 -1.295 0.438 C15 2NJ 8 2NJ C14 C7 C 0 1 Y N N 12.434 9.980 3.574 4.350 -0.726 0.098 C14 2NJ 9 2NJ C13 C8 C 0 1 Y N N 13.491 10.201 4.447 4.385 0.511 -0.518 C13 2NJ 10 2NJ C12 C9 C 0 1 Y N N 14.468 9.227 4.625 3.207 1.178 -0.795 C12 2NJ 11 2NJ C11 C10 C 0 1 Y N N 14.383 8.021 3.936 1.993 0.608 -0.460 C11 2NJ 12 2NJ N1 N2 N 0 1 N N N 11.934 5.875 2.309 -0.122 -0.314 1.367 N1 2NJ 13 2NJ C6 C11 C 0 1 Y N N 11.083 6.059 1.255 -0.771 0.764 0.754 C6 2NJ 14 2NJ C1 C12 C 0 1 Y N N 11.401 5.640 -0.034 -1.910 0.531 -0.010 C1 2NJ 15 2NJ C5 C13 C 0 1 Y N N 9.857 6.683 1.474 -0.279 2.052 0.886 C5 2NJ 16 2NJ C4 C14 C 0 1 Y N N 8.949 6.877 0.435 -0.912 3.100 0.244 C4 2NJ 17 2NJ C3 C15 C 0 1 Y N N 9.270 6.460 -0.848 -2.031 2.866 -0.535 C3 2NJ 18 2NJ C2 C16 C 0 1 Y N N 10.494 5.842 -1.077 -2.533 1.585 -0.656 C2 2NJ 19 2NJ H1 H1 H 0 1 N N N 13.468 3.270 -1.230 -4.384 -0.931 -0.811 H1 2NJ 20 2NJ H2 H2 H 0 1 N N N 11.827 3.007 -0.548 -3.976 -2.017 0.539 H2 2NJ 21 2NJ H3 H3 H 0 1 N N N 12.029 3.948 -2.064 -4.224 -0.280 0.838 H3 2NJ 22 2NJ H4 H4 H 0 1 N N N 14.843 7.009 0.976 0.265 -2.452 -1.213 H4 2NJ 23 2NJ H5 H5 H 0 1 N N N 13.182 7.375 0.397 -0.076 -0.721 -1.430 H5 2NJ 24 2NJ H6 H6 H 0 1 N N N 13.941 5.762 2.873 0.811 -2.169 1.087 H6 2NJ 25 2NJ H7 H7 H 0 1 N N N 11.530 8.586 2.213 3.109 -2.261 0.919 H7 2NJ 26 2NJ H8 H8 H 0 1 N N N 11.682 10.741 3.424 5.271 -1.248 0.315 H8 2NJ 27 2NJ H9 H9 H 0 1 N N N 13.555 11.133 4.990 5.333 0.955 -0.783 H9 2NJ 28 2NJ H10 H10 H 0 1 N N N 15.293 9.407 5.298 3.234 2.145 -1.276 H10 2NJ 29 2NJ H11 H11 H 0 1 N N N 15.149 7.272 4.072 1.073 1.128 -0.679 H11 2NJ 30 2NJ H12 H12 H 0 1 N N N 11.454 6.218 3.116 -0.173 -0.441 2.327 H12 2NJ 31 2NJ H13 H13 H 0 1 N N N 9.605 7.023 2.468 0.598 2.237 1.490 H13 2NJ 32 2NJ H14 H14 H 0 1 N N N 7.998 7.351 0.628 -0.532 4.105 0.351 H14 2NJ 33 2NJ H15 H15 H 0 1 N N N 8.576 6.614 -1.661 -2.515 3.688 -1.042 H15 2NJ 34 2NJ H16 H16 H 0 1 N N N 10.747 5.514 -2.074 -3.406 1.400 -1.265 H16 2NJ 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 2NJ C N SING N N 1 2NJ C2 C3 DOUB Y N 2 2NJ C2 C1 SING Y N 3 2NJ C3 C4 SING Y N 4 2NJ N C1 SING N N 5 2NJ N C9 SING N N 6 2NJ C1 C6 DOUB Y N 7 2NJ O C9 DOUB N N 8 2NJ C9 C8 SING N N 9 2NJ C4 C5 DOUB Y N 10 2NJ C8 C7 SING N N 11 2NJ C6 C5 SING Y N 12 2NJ C6 N1 SING N N 13 2NJ N1 C7 SING N N 14 2NJ C7 C10 SING N N 15 2NJ C15 C10 DOUB Y N 16 2NJ C15 C14 SING Y N 17 2NJ C10 C11 SING Y N 18 2NJ C14 C13 DOUB Y N 19 2NJ C11 C12 DOUB Y N 20 2NJ C13 C12 SING Y N 21 2NJ C H1 SING N N 22 2NJ C H2 SING N N 23 2NJ C H3 SING N N 24 2NJ C8 H4 SING N N 25 2NJ C8 H5 SING N N 26 2NJ C7 H6 SING N N 27 2NJ C15 H7 SING N N 28 2NJ C14 H8 SING N N 29 2NJ C13 H9 SING N N 30 2NJ C12 H10 SING N N 31 2NJ C11 H11 SING N N 32 2NJ N1 H12 SING N N 33 2NJ C5 H13 SING N N 34 2NJ C4 H14 SING N N 35 2NJ C3 H15 SING N N 36 2NJ C2 H16 SING N N 37 # 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 2NJ SMILES ACDLabs 12.01 "O=C3N(c1ccccc1NC(c2ccccc2)C3)C" 2NJ InChI InChI 1.03 "InChI=1S/C16H16N2O/c1-18-15-10-6-5-9-13(15)17-14(11-16(18)19)12-7-3-2-4-8-12/h2-10,14,17H,11H2,1H3/t14-/m0/s1" 2NJ InChIKey InChI 1.03 FHOSJKIPIAZPJP-AWEZNQCLSA-N 2NJ SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)C[C@H](Nc2ccccc12)c3ccccc3" 2NJ SMILES CACTVS 3.385 "CN1C(=O)C[CH](Nc2ccccc12)c3ccccc3" 2NJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1c2ccccc2N[C@@H](CC1=O)c3ccccc3" 2NJ SMILES "OpenEye OEToolkits" 1.9.2 "CN1c2ccccc2NC(CC1=O)c3ccccc3" # 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 2NJ "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one" 2NJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-5-methyl-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-4-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 2NJ "Create component" 2014-04-17 RCSB 2NJ "Initial release" 2014-05-14 RCSB 2NJ "Modify descriptor" 2014-09-05 RCSB #