data_4CN # _chem_comp.id 4CN _chem_comp.name "1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-27 _chem_comp.pdbx_modified_date 2015-06-19 _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 244.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 4YAB _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 4CN CAA C1 C 0 1 N N N 51.182 2.493 152.490 -4.800 2.058 0.003 CAA 4CN 1 4CN CAL C2 C 0 1 Y N N 49.942 2.295 151.613 -3.899 0.850 -0.001 CAL 4CN 2 4CN NAI N1 N 0 1 Y N N 49.927 2.011 150.282 -2.612 0.895 -0.001 NAI 4CN 3 4CN SAJ S1 S 0 1 Y N N 48.530 2.434 152.150 -4.442 -0.771 0.000 SAJ 4CN 4 4CN CAF C3 C 0 1 Y N N 47.705 2.089 150.601 -2.775 -1.343 -0.007 CAF 4CN 5 4CN CAO C4 C 0 1 Y N N 48.698 1.875 149.702 -1.967 -0.263 0.000 CAO 4CN 6 4CN CAM C5 C 0 1 Y N N 48.548 1.635 148.360 -0.487 -0.363 -0.000 CAM 4CN 7 4CN CAG C6 C 0 1 Y N N 47.316 1.389 147.700 0.295 0.793 -0.001 CAG 4CN 8 4CN CAN C7 C 0 1 Y N N 47.237 1.183 146.381 1.665 0.690 -0.001 CAN 4CN 9 4CN CAH C8 C 0 1 N N N 46.208 0.913 145.509 2.771 1.721 -0.002 CAH 4CN 10 4CN CAK C9 C 0 1 N N N 46.744 0.760 144.264 4.042 0.898 -0.001 CAK 4CN 11 4CN OAC O1 O 0 1 N N N 46.166 0.533 143.193 5.177 1.326 -0.001 OAC 4CN 12 4CN NAQ N2 N 0 1 N N N 48.042 0.924 144.351 3.676 -0.394 0.000 NAQ 4CN 13 4CN CAB C10 C 0 1 N N N 48.985 0.869 143.174 4.625 -1.511 0.002 CAB 4CN 14 4CN CAP C11 C 0 1 Y N N 48.381 1.160 145.641 2.289 -0.552 0.000 CAP 4CN 15 4CN CAE C12 C 0 1 Y N N 49.569 1.400 146.205 1.506 -1.706 0.001 CAE 4CN 16 4CN CAD C13 C 0 1 Y N N 49.694 1.610 147.575 0.132 -1.612 0.006 CAD 4CN 17 4CN H1 H1 H 0 1 N N N 52.088 2.371 151.878 -5.841 1.734 0.007 H1 4CN 18 4CN H2 H2 H 0 1 N N N 51.167 3.504 152.924 -4.602 2.656 0.893 H2 4CN 19 4CN H3 H3 H 0 1 N N N 51.182 1.747 153.298 -4.609 2.657 -0.887 H3 4CN 20 4CN H4 H4 H 0 1 N N N 46.641 2.058 150.420 -2.457 -2.375 -0.008 H4 4CN 21 4CN H5 H5 H 0 1 N N N 46.408 1.367 148.285 -0.176 1.765 -0.002 H5 4CN 22 4CN H6 H6 H 0 1 N N N 45.491 1.747 145.507 2.717 2.339 -0.898 H6 4CN 23 4CN H7 H7 H 0 1 N N N 45.695 -0.012 145.811 2.715 2.342 0.893 H7 4CN 24 4CN H8 H8 H 0 1 N N N 50.015 1.038 143.521 5.643 -1.122 0.001 H8 4CN 25 4CN H9 H9 H 0 1 N N N 48.917 -0.119 142.696 4.469 -2.119 0.892 H9 4CN 26 4CN H10 H10 H 0 1 N N N 48.710 1.648 142.447 4.468 -2.122 -0.888 H10 4CN 27 4CN H11 H11 H 0 1 N N N 50.452 1.432 145.583 1.979 -2.677 0.001 H11 4CN 28 4CN H12 H12 H 0 1 N N N 50.667 1.751 148.021 -0.469 -2.510 0.007 H12 4CN 29 # 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 4CN CAB NAQ SING N N 1 4CN OAC CAK DOUB N N 2 4CN CAK NAQ SING N N 3 4CN CAK CAH SING N N 4 4CN NAQ CAP SING N N 5 4CN CAH CAN SING N N 6 4CN CAP CAE DOUB Y N 7 4CN CAP CAN SING Y N 8 4CN CAE CAD SING Y N 9 4CN CAN CAG DOUB Y N 10 4CN CAD CAM DOUB Y N 11 4CN CAG CAM SING Y N 12 4CN CAM CAO SING N N 13 4CN CAO NAI SING Y N 14 4CN CAO CAF DOUB Y N 15 4CN NAI CAL DOUB Y N 16 4CN CAF SAJ SING Y N 17 4CN CAL SAJ SING Y N 18 4CN CAL CAA SING N N 19 4CN CAA H1 SING N N 20 4CN CAA H2 SING N N 21 4CN CAA H3 SING N N 22 4CN CAF H4 SING N N 23 4CN CAG H5 SING N N 24 4CN CAH H6 SING N N 25 4CN CAH H7 SING N N 26 4CN CAB H8 SING N N 27 4CN CAB H9 SING N N 28 4CN CAB H10 SING N N 29 4CN CAE H11 SING N N 30 4CN CAD H12 SING N N 31 # 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 4CN SMILES ACDLabs 12.01 "Cc1scc(n1)c3cc2CC(N(c2cc3)C)=O" 4CN InChI InChI 1.03 "InChI=1S/C13H12N2OS/c1-8-14-11(7-17-8)9-3-4-12-10(5-9)6-13(16)15(12)2/h3-5,7H,6H2,1-2H3" 4CN InChIKey InChI 1.03 ZBEXFNOIOKBKIV-UHFFFAOYSA-N 4CN SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)Cc2cc(ccc12)c3csc(C)n3" 4CN SMILES CACTVS 3.385 "CN1C(=O)Cc2cc(ccc12)c3csc(C)n3" 4CN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc(cs1)c2ccc3c(c2)CC(=O)N3C" 4CN SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc(cs1)c2ccc3c(c2)CC(=O)N3C" # 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 4CN "SYSTEMATIC NAME" ACDLabs 12.01 "1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1,3-dihydro-2H-indol-2-one" 4CN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-methyl-5-(2-methyl-1,3-thiazol-4-yl)-3H-indol-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 4CN "Create component" 2015-02-27 RCSB 4CN "Other modification" 2015-02-27 RCSB 4CN "Initial release" 2015-06-24 RCSB #