data_69B # _chem_comp.id 69B _chem_comp.name "(4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N4 O" _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 346.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 69B _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 5I89 _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 69B CAY C1 C 0 1 N N N -23.719 -0.035 21.566 -5.197 2.471 0.742 CAY 69B 1 69B CAZ C2 C 0 1 N N N -24.083 -1.235 22.417 -5.431 1.597 1.976 CAZ 69B 2 69B CAW C3 C 0 1 N N N -22.893 -0.364 22.800 -4.075 1.575 1.269 CAW 69B 3 69B CAV C4 C 0 1 Y N N -21.460 -0.874 22.577 -3.729 0.347 0.466 CAV 69B 4 69B CAR C5 C 0 1 Y N N -20.769 -1.775 23.325 -2.432 0.048 -0.133 CAR 69B 5 69B CAS C6 C 0 1 Y N N -21.063 -2.526 24.423 -1.204 0.715 -0.169 CAS 69B 6 69B NAU N1 N 0 1 Y N N -20.674 -0.335 21.653 -4.532 -0.639 0.188 NAU 69B 7 69B NAT N2 N 0 1 Y N N -19.528 -0.943 21.743 -3.865 -1.602 -0.576 NAT 69B 8 69B CAX C7 C 0 1 N N N -18.369 -0.542 20.918 -4.453 -2.848 -1.074 CAX 69B 9 69B CAQ C8 C 0 1 Y N N -19.531 -1.811 22.782 -2.573 -1.194 -0.783 CAQ 69B 10 69B CAP C9 C 0 1 Y N N -18.570 -2.643 23.260 -1.487 -1.747 -1.458 CAP 69B 11 69B CAO C10 C 0 1 Y N N -18.860 -3.485 24.339 -0.292 -1.090 -1.490 CAO 69B 12 69B CAN C11 C 0 1 Y N N -20.109 -3.415 24.978 -0.138 0.143 -0.845 CAN 69B 13 69B CAJ C12 C 0 1 Y N N -20.408 -4.161 26.164 1.170 0.841 -0.889 CAJ 69B 14 69B CAF C13 C 0 1 Y N N -20.463 -5.573 26.203 2.343 0.158 -0.558 CAF 69B 15 69B NAE N3 N 0 1 N N N -20.227 -6.286 25.012 2.302 -1.195 -0.223 NAE 69B 16 69B CAD C14 C 0 1 N N R -19.189 -7.333 24.907 2.418 -1.418 1.221 CAD 69B 17 69B CAI C15 C 0 1 N N N -19.526 -8.262 23.749 1.087 -1.080 1.894 CAI 69B 18 69B CAC C16 C 0 1 N N N -19.058 -8.125 26.237 3.519 -0.539 1.808 CAC 69B 19 69B CAB C17 C 0 1 N N N -20.334 -8.532 26.729 4.736 -0.562 0.922 CAB 69B 20 69B OAH O1 O 0 1 N N N -20.757 -9.696 26.617 5.709 -1.214 1.237 OAH 69B 21 69B NAA N4 N 0 1 N N N -21.122 -7.599 27.374 4.735 0.147 -0.226 NAA 69B 22 69B CAG C18 C 0 1 Y N N -20.862 -6.224 27.362 3.564 0.829 -0.590 CAG 69B 23 69B CAM C19 C 0 1 Y N N -21.190 -5.511 28.520 3.615 2.160 -0.968 CAM 69B 24 69B CAL C20 C 0 1 Y N N -21.084 -4.124 28.518 2.452 2.833 -1.303 CAL 69B 25 69B CAK C21 C 0 1 Y N N -20.740 -3.468 27.337 1.236 2.182 -1.267 CAK 69B 26 69B H1 H1 H 0 1 N N N -23.291 -0.182 20.563 -5.686 2.172 -0.185 H1 69B 27 69B H2 H2 H 0 1 N N N -24.369 0.852 21.561 -5.099 3.545 0.897 H2 69B 28 69B H3 H3 H 0 1 N N N -24.997 -1.218 23.029 -5.486 2.097 2.943 H3 69B 29 69B H4 H4 H 0 1 N N N -23.919 -2.252 22.032 -6.074 0.725 1.861 H4 69B 30 69B H5 H5 H 0 1 N N N -23.037 0.296 23.669 -3.237 2.060 1.771 H5 69B 31 69B H6 H6 H 0 1 N N N -22.039 -2.443 24.878 -1.087 1.668 0.326 H6 69B 32 69B H7 H7 H 0 1 N N N -18.653 0.301 20.271 -4.891 -2.677 -2.057 H7 69B 33 69B H8 H8 H 0 1 N N N -17.540 -0.238 21.574 -3.677 -3.611 -1.149 H8 69B 34 69B H9 H9 H 0 1 N N N -18.051 -1.391 20.295 -5.227 -3.185 -0.385 H9 69B 35 69B H10 H10 H 0 1 N N N -17.588 -2.655 22.810 -1.591 -2.700 -1.957 H10 69B 36 69B H11 H11 H 0 1 N N N -18.120 -4.192 24.682 0.544 -1.527 -2.016 H11 69B 37 69B H12 H12 H 0 1 N N N -20.003 -5.602 24.318 3.005 -1.714 -0.728 H12 69B 38 69B H13 H13 H 0 1 N N N -18.220 -6.856 24.698 2.657 -2.466 1.406 H13 69B 39 69B H14 H14 H 0 1 N N N -18.755 -9.043 23.668 0.302 -1.718 1.489 H14 69B 40 69B H15 H15 H 0 1 N N N -20.505 -8.731 23.928 1.171 -1.245 2.968 H15 69B 41 69B H16 H16 H 0 1 N N N -19.562 -7.684 22.814 0.839 -0.035 1.705 H16 69B 42 69B H17 H17 H 0 1 N N N -18.440 -9.018 26.062 3.155 0.485 1.894 H17 69B 43 69B H18 H18 H 0 1 N N N -18.572 -7.485 26.988 3.786 -0.908 2.798 H18 69B 44 69B H19 H19 H 0 1 N N N -21.923 -7.924 27.877 5.526 0.185 -0.787 H19 69B 45 69B H20 H20 H 0 1 N N N -21.522 -6.032 29.406 4.564 2.675 -1.002 H20 69B 46 69B H21 H21 H 0 1 N N N -21.266 -3.561 29.422 2.498 3.871 -1.597 H21 69B 47 69B H22 H22 H 0 1 N N N -20.729 -2.388 27.325 0.333 2.713 -1.528 H22 69B 48 # 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 69B CAX NAT SING N N 1 69B CAY CAZ SING N N 2 69B CAY CAW SING N N 3 69B NAU NAT SING Y N 4 69B NAU CAV DOUB Y N 5 69B NAT CAQ SING Y N 6 69B CAZ CAW SING N N 7 69B CAV CAW SING N N 8 69B CAV CAR SING Y N 9 69B CAQ CAP DOUB Y N 10 69B CAQ CAR SING Y N 11 69B CAP CAO SING Y N 12 69B CAR CAS DOUB Y N 13 69B CAI CAD SING N N 14 69B CAO CAN DOUB Y N 15 69B CAS CAN SING Y N 16 69B CAD NAE SING N N 17 69B CAD CAC SING N N 18 69B CAN CAJ SING N N 19 69B NAE CAF SING N N 20 69B CAJ CAF DOUB Y N 21 69B CAJ CAK SING Y N 22 69B CAF CAG SING Y N 23 69B CAC CAB SING N N 24 69B OAH CAB DOUB N N 25 69B CAB NAA SING N N 26 69B CAK CAL DOUB Y N 27 69B CAG NAA SING N N 28 69B CAG CAM DOUB Y N 29 69B CAL CAM SING Y N 30 69B CAY H1 SING N N 31 69B CAY H2 SING N N 32 69B CAZ H3 SING N N 33 69B CAZ H4 SING N N 34 69B CAW H5 SING N N 35 69B CAS H6 SING N N 36 69B CAX H7 SING N N 37 69B CAX H8 SING N N 38 69B CAX H9 SING N N 39 69B CAP H10 SING N N 40 69B CAO H11 SING N N 41 69B NAE H12 SING N N 42 69B CAD H13 SING N N 43 69B CAI H14 SING N N 44 69B CAI H15 SING N N 45 69B CAI H16 SING N N 46 69B CAC H17 SING N N 47 69B CAC H18 SING N N 48 69B NAA H19 SING N N 49 69B CAM H20 SING N N 50 69B CAL H21 SING N N 51 69B CAK H22 SING N N 52 # 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 69B SMILES ACDLabs 12.01 "C1CC1c3c2cc(ccc2n(n3)C)c5c4c(NC(CC(N4)C)=O)ccc5" 69B InChI InChI 1.03 "InChI=1S/C21H22N4O/c1-12-10-19(26)23-17-5-3-4-15(21(17)22-12)14-8-9-18-16(11-14)20(13-6-7-13)24-25(18)2/h3-5,8-9,11-13,22H,6-7,10H2,1-2H3,(H,23,26)/t12-/m1/s1" 69B InChIKey InChI 1.03 RUOHSEWJRWMCPQ-GFCCVEGCSA-N 69B SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1" 69B SMILES CACTVS 3.385 "C[CH]1CC(=O)Nc2cccc(c3ccc4n(C)nc(C5CC5)c4c3)c2N1" 69B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)C5CC5" 69B SMILES "OpenEye OEToolkits" 2.0.4 "CC1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)C5CC5" # 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 69B "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-6-(3-cyclopropyl-1-methyl-1H-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one" 69B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4~{R})-6-(3-cyclopropyl-1-methyl-indazol-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-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 69B "Create component" 2016-02-19 RCSB 69B "Initial release" 2016-04-20 RCSB #