data_7ZO # _chem_comp.id 7ZO _chem_comp.name "5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-23 _chem_comp.pdbx_modified_date 2017-05-19 _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 260.679 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ZO _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 5X4P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7ZO C4 C1 C 0 1 Y N N 37.643 -8.876 -10.186 4.044 1.254 -0.053 C4 7ZO 1 7ZO C5 C2 C 0 1 Y N N 39.635 -7.889 -10.481 2.100 2.353 -0.605 C5 7ZO 2 7ZO C6 C3 C 0 1 Y N N 41.129 -8.630 -16.241 -2.255 0.202 0.274 C6 7ZO 3 7ZO C7 C4 C 0 1 Y N N 41.529 -7.326 -16.177 -2.974 -0.850 -0.278 C7 7ZO 4 7ZO C8 C5 C 0 1 Y N N 39.506 -8.215 -14.582 -0.203 -0.978 -0.082 C8 7ZO 5 7ZO C10 C6 C 0 1 Y N N 38.540 -8.575 -12.354 1.951 0.109 -0.118 C10 7ZO 6 7ZO C1 C7 C 0 1 Y N N 40.941 -6.425 -15.327 -2.287 -1.974 -0.734 C1 7ZO 7 7ZO C2 C8 C 0 1 Y N N 39.915 -6.894 -14.515 -0.914 -2.036 -0.635 C2 7ZO 8 7ZO C3 C9 C 0 1 Y N N 40.116 -9.102 -15.442 -0.884 0.145 0.374 C3 7ZO 9 7ZO C9 C10 C 0 1 Y N N 37.513 -9.038 -11.549 3.331 0.080 0.101 C9 7ZO 10 7ZO C11 C11 C 0 1 N N N 42.903 -8.293 -17.731 -4.599 0.644 0.272 C11 7ZO 11 7ZO C12 C12 C 0 1 N N N 41.955 -9.361 -17.251 -3.270 1.250 0.670 C12 7ZO 12 7ZO N13 N1 N 0 1 Y N N 38.701 -8.292 -9.617 3.401 2.360 -0.400 N13 7ZO 13 7ZO N14 N2 N 0 1 Y N N 39.614 -8.000 -11.813 1.381 1.256 -0.475 N14 7ZO 14 7ZO N15 N3 N 0 1 N N N 42.556 -7.135 -17.079 -4.341 -0.558 -0.269 N15 7ZO 15 7ZO N16 N4 N 0 1 N N N 38.492 -8.678 -13.748 1.192 -1.043 0.017 N16 7ZO 16 7ZO O17 O1 O 0 1 N N N 43.812 -8.458 -18.538 -5.692 1.151 0.411 O17 7ZO 17 7ZO CL1 CL1 CL 0 0 N N N 36.084 -9.817 -12.137 4.129 -1.393 0.555 CL18 7ZO 18 7ZO H1 H1 H 0 1 N N N 36.851 -9.239 -9.548 5.111 1.271 0.113 H1 7ZO 19 7ZO H2 H2 H 0 1 N N N 40.509 -7.419 -10.055 1.608 3.272 -0.887 H2 7ZO 20 7ZO H3 H3 H 0 1 N N N 41.262 -5.394 -15.290 -2.833 -2.800 -1.165 H3 7ZO 21 7ZO H4 H4 H 0 1 N N N 39.431 -6.220 -13.824 -0.387 -2.909 -0.990 H4 7ZO 22 7ZO H5 H5 H 0 1 N N N 39.807 -10.136 -15.487 -0.338 0.971 0.805 H5 7ZO 23 7ZO H6 H6 H 0 1 N N N 41.332 -9.739 -18.075 -3.236 1.421 1.746 H6 7ZO 24 7ZO H7 H7 H 0 1 N N N 42.500 -10.198 -16.789 -3.097 2.180 0.128 H7 7ZO 25 7ZO H8 H8 H 0 1 N N N 42.998 -6.252 -17.240 -5.024 -1.156 -0.609 H8 7ZO 26 7ZO H9 H9 H 0 1 N N N 37.690 -9.105 -14.166 1.627 -1.895 0.181 H9 7ZO 27 # 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 7ZO O17 C11 DOUB N N 1 7ZO C11 C12 SING N N 2 7ZO C11 N15 SING N N 3 7ZO C12 C6 SING N N 4 7ZO N15 C7 SING N N 5 7ZO C6 C7 DOUB Y N 6 7ZO C6 C3 SING Y N 7 7ZO C7 C1 SING Y N 8 7ZO C3 C8 DOUB Y N 9 7ZO C1 C2 DOUB Y N 10 7ZO C8 C2 SING Y N 11 7ZO C8 N16 SING N N 12 7ZO N16 C10 SING N N 13 7ZO C10 N14 DOUB Y N 14 7ZO C10 C9 SING Y N 15 7ZO CL1 C9 SING N N 16 7ZO N14 C5 SING Y N 17 7ZO C9 C4 DOUB Y N 18 7ZO C5 N13 DOUB Y N 19 7ZO C4 N13 SING Y N 20 7ZO C4 H1 SING N N 21 7ZO C5 H2 SING N N 22 7ZO C1 H3 SING N N 23 7ZO C2 H4 SING N N 24 7ZO C3 H5 SING N N 25 7ZO C12 H6 SING N N 26 7ZO C12 H7 SING N N 27 7ZO N15 H8 SING N N 28 7ZO N16 H9 SING N N 29 # 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 7ZO InChI InChI 1.03 "InChI=1S/C12H9ClN4O/c13-9-5-14-6-15-12(9)16-8-1-2-10-7(3-8)4-11(18)17-10/h1-3,5-6H,4H2,(H,17,18)(H,14,15,16)" 7ZO InChIKey InChI 1.03 XGLOINXVRYWOSM-UHFFFAOYSA-N 7ZO SMILES_CANONICAL CACTVS 3.385 "Clc1cncnc1Nc2ccc3NC(=O)Cc3c2" 7ZO SMILES CACTVS 3.385 "Clc1cncnc1Nc2ccc3NC(=O)Cc3c2" 7ZO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Nc3c(cncn3)Cl)CC(=O)N2" 7ZO SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1Nc3c(cncn3)Cl)CC(=O)N2" # 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 7ZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-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 7ZO "Create component" 2017-02-23 PDBJ 7ZO "Initial release" 2017-05-24 RCSB #