data_69A # _chem_comp.id 69A _chem_comp.name "(4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-19 _chem_comp.pdbx_modified_date 2016-04-15 _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 309.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 69A _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 5I86 _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 69A CAI C1 C 0 1 Y N N -53.225 -19.151 15.668 -0.253 1.904 -0.289 CAI 69A 1 69A CAJ C2 C 0 1 Y N N -54.101 -20.209 15.850 -1.226 2.848 -0.533 CAJ 69A 2 69A CAK C3 C 0 1 Y N N -55.450 -19.940 16.022 -2.562 2.552 -0.314 CAK 69A 3 69A CAE C4 C 0 1 Y N N -55.922 -18.631 15.953 -2.931 1.304 0.157 CAE 69A 4 69A NAF N1 N 0 1 N N N -57.274 -18.462 16.293 -4.285 0.991 0.352 NAF 69A 5 69A CAG C5 C 0 1 N N N -58.117 -17.599 15.625 -4.757 -0.161 -0.169 CAG 69A 6 69A OAM O1 O 0 1 N N N -59.261 -17.442 16.087 -5.904 -0.499 0.032 OAM 69A 7 69A CAA C6 C 0 1 N N N -57.665 -16.964 14.436 -3.847 -1.022 -1.004 CAA 69A 8 69A CAB C7 C 0 1 N N R -56.684 -15.810 14.775 -2.871 -1.783 -0.111 CAB 69A 9 69A CAL C8 C 0 1 N N N -57.454 -14.630 15.344 -1.724 -2.327 -0.964 CAL 69A 10 69A NAC N2 N 0 1 N N N -55.621 -16.262 15.713 -2.328 -0.898 0.924 NAC 69A 11 69A CAD C9 C 0 1 Y N N -55.079 -17.576 15.754 -1.957 0.342 0.424 CAD 69A 12 69A CAH C10 C 0 1 Y N N -53.671 -17.822 15.621 -0.608 0.638 0.187 CAH 69A 13 69A CAN C11 C 0 1 N N N -52.705 -16.803 15.625 0.431 -0.375 0.448 CAN 69A 14 69A OAP O2 O 0 1 N N N -53.008 -15.654 15.338 0.118 -1.474 0.862 OAP 69A 15 69A NAO N3 N 0 1 N N N -51.494 -17.098 16.158 1.728 -0.082 0.229 NAO 69A 16 69A CAQ C12 C 0 1 N N N -50.432 -16.078 16.325 2.761 -1.088 0.488 CAQ 69A 17 69A CAR C13 C 0 1 Y N N -50.573 -15.274 17.492 4.116 -0.513 0.164 CAR 69A 18 69A CAS C14 C 0 1 Y N N -49.684 -14.225 17.651 4.839 0.146 1.141 CAS 69A 19 69A CAT C15 C 0 1 Y N N -49.747 -13.415 18.777 6.081 0.673 0.845 CAT 69A 20 69A CAU C16 C 0 1 Y N N -50.666 -13.696 19.784 6.601 0.542 -0.430 CAU 69A 21 69A CAV C17 C 0 1 Y N N -51.546 -14.768 19.668 5.878 -0.116 -1.407 CAV 69A 22 69A CAW C18 C 0 1 Y N N -51.450 -15.583 18.534 4.638 -0.648 -1.108 CAW 69A 23 69A H1 H1 H 0 1 N N N -52.170 -19.355 15.559 0.785 2.141 -0.469 H1 69A 24 69A H2 H2 H 0 1 N N N -53.739 -21.226 15.858 -0.946 3.826 -0.897 H2 69A 25 69A H3 H3 H 0 1 N N N -56.139 -20.750 16.211 -3.318 3.297 -0.512 H3 69A 26 69A H4 H4 H 0 1 N N N -57.643 -18.993 17.056 -4.867 1.587 0.848 H4 69A 27 69A H5 H5 H 0 1 N N N -58.530 -16.556 13.892 -4.445 -1.734 -1.573 H5 69A 28 69A H6 H6 H 0 1 N N N -57.150 -17.703 13.804 -3.287 -0.392 -1.695 H6 69A 29 69A H7 H7 H 0 1 N N N -56.208 -15.488 13.837 -3.391 -2.613 0.365 H7 69A 30 69A H8 H8 H 0 1 N N N -56.754 -13.815 15.582 -1.206 -1.498 -1.448 H8 69A 31 69A H9 H9 H 0 1 N N N -58.187 -14.279 14.603 -1.025 -2.871 -0.329 H9 69A 32 69A H10 H10 H 0 1 N N N -57.979 -14.942 16.259 -2.123 -2.999 -1.724 H10 69A 33 69A H11 H11 H 0 1 N N N -54.843 -15.657 15.547 -2.976 -0.799 1.692 H11 69A 34 69A H12 H12 H 0 1 N N N -51.311 -18.037 16.449 1.978 0.796 -0.101 H12 69A 35 69A H13 H13 H 0 1 N N N -49.462 -16.595 16.377 2.731 -1.377 1.539 H13 69A 36 69A H14 H14 H 0 1 N N N -50.448 -15.416 15.446 2.580 -1.964 -0.135 H14 69A 37 69A H15 H15 H 0 1 N N N -48.937 -14.035 16.895 4.432 0.248 2.137 H15 69A 38 69A H16 H16 H 0 1 N N N -49.084 -12.568 18.871 6.646 1.188 1.608 H16 69A 39 69A H17 H17 H 0 1 N N N -50.697 -13.074 20.667 7.572 0.955 -0.662 H17 69A 40 69A H18 H18 H 0 1 N N N -52.283 -14.966 20.432 6.285 -0.219 -2.402 H18 69A 41 69A H19 H19 H 0 1 N N N -52.066 -16.467 18.464 4.075 -1.166 -1.871 H19 69A 42 # 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 69A CAA CAB SING N N 1 69A CAA CAG SING N N 2 69A CAB CAL SING N N 3 69A CAB NAC SING N N 4 69A OAP CAN DOUB N N 5 69A CAH CAN SING N N 6 69A CAH CAI DOUB Y N 7 69A CAH CAD SING Y N 8 69A CAN NAO SING N N 9 69A CAG OAM DOUB N N 10 69A CAG NAF SING N N 11 69A CAI CAJ SING Y N 12 69A NAC CAD SING N N 13 69A CAD CAE DOUB Y N 14 69A CAJ CAK DOUB Y N 15 69A CAE CAK SING Y N 16 69A CAE NAF SING N N 17 69A NAO CAQ SING N N 18 69A CAQ CAR SING N N 19 69A CAR CAS DOUB Y N 20 69A CAR CAW SING Y N 21 69A CAS CAT SING Y N 22 69A CAW CAV DOUB Y N 23 69A CAT CAU DOUB Y N 24 69A CAV CAU SING Y N 25 69A CAI H1 SING N N 26 69A CAJ H2 SING N N 27 69A CAK H3 SING N N 28 69A NAF H4 SING N N 29 69A CAA H5 SING N N 30 69A CAA H6 SING N N 31 69A CAB H7 SING N N 32 69A CAL H8 SING N N 33 69A CAL H9 SING N N 34 69A CAL H10 SING N N 35 69A NAC H11 SING N N 36 69A NAO H12 SING N N 37 69A CAQ H13 SING N N 38 69A CAQ H14 SING N N 39 69A CAS H15 SING N N 40 69A CAT H16 SING N N 41 69A CAU H17 SING N N 42 69A CAV H18 SING N N 43 69A CAW H19 SING N N 44 # 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 69A SMILES ACDLabs 12.01 "c2ccc1NC(=O)CC(C)Nc1c2C(NCc3ccccc3)=O" 69A InChI InChI 1.03 "InChI=1S/C18H19N3O2/c1-12-10-16(22)21-15-9-5-8-14(17(15)20-12)18(23)19-11-13-6-3-2-4-7-13/h2-9,12,20H,10-11H2,1H3,(H,19,23)(H,21,22)/t12-/m1/s1" 69A InChIKey InChI 1.03 NUBAPEXWNUTLEU-GFCCVEGCSA-N 69A SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1" 69A SMILES CACTVS 3.385 "C[CH]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1" 69A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1CC(=O)Nc2cccc(c2N1)C(=O)NCc3ccccc3" 69A SMILES "OpenEye OEToolkits" 2.0.4 "CC1CC(=O)Nc2cccc(c2N1)C(=O)NCc3ccccc3" # 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 69A "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide" 69A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4~{R})-4-methyl-2-oxidanylidene-~{N}-(phenylmethyl)-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 69A "Create component" 2016-02-19 RCSB 69A "Initial release" 2016-04-20 RCSB #