data_1P7 # _chem_comp.id 1P7 _chem_comp.name 6-chloro-2,3-dihydro-1H-isoindol-1-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H6 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-19 _chem_comp.pdbx_modified_date 2013-05-24 _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 167.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1P7 _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 4K5Z _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 1P7 O9 O9 O 0 1 N N N 60.176 59.781 1.013 -2.275 2.111 -0.000 O9 1P7 1 1P7 C8 C8 C 0 1 N N N 60.771 60.648 0.385 -2.082 0.911 0.001 C8 1P7 2 1P7 N7 N7 N 0 1 N N N 60.680 61.990 0.566 -3.048 -0.023 -0.002 N7 1P7 3 1P7 C6 C6 C 0 1 N N N 61.563 62.665 -0.402 -2.422 -1.350 0.000 C6 1P7 4 1P7 C10 C10 C 0 1 Y N N 61.711 60.348 -0.701 -0.752 0.271 -0.001 C10 1P7 5 1P7 C11 C11 C 0 1 Y N N 62.129 59.130 -1.241 0.542 0.793 0.001 C11 1P7 6 1P7 C2 C2 C 0 1 Y N N 63.044 59.144 -2.274 1.627 -0.061 -0.002 C2 1P7 7 1P7 CL1 CL1 CL 0 0 N N N 63.575 57.626 -2.951 3.238 0.587 0.001 CL1 1P7 8 1P7 C5 C5 C 0 1 Y N N 62.212 61.558 -1.201 -0.933 -1.114 0.004 C5 1P7 9 1P7 C4 C4 C 0 1 Y N N 63.125 61.556 -2.233 0.154 -1.957 0.003 C4 1P7 10 1P7 C3 C3 C 0 1 Y N N 63.541 60.348 -2.768 1.436 -1.432 -0.006 C3 1P7 11 1P7 H1 H1 H 0 1 N N N 62.326 63.258 0.123 -2.717 -1.902 0.893 H1 1P7 12 1P7 H2 H2 H 0 1 N N N 61.744 58.196 -0.858 0.695 1.862 0.003 H2 1P7 13 1P7 H3 H3 H 0 1 N N N 63.512 62.487 -2.621 0.009 -3.027 0.007 H3 1P7 14 1P7 H4 H4 H 0 1 N N N 64.258 60.339 -3.576 2.289 -2.095 -0.007 H4 1P7 15 1P7 H5 H5 H 0 1 N N N 60.107 62.447 1.246 -4.003 0.151 -0.004 H5 1P7 16 1P7 H6 H6 H 0 1 N N N 60.978 63.323 -1.062 -2.713 -1.902 -0.894 H6 1P7 17 # 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 1P7 CL1 C2 SING N N 1 1P7 C3 C2 DOUB Y N 2 1P7 C3 C4 SING Y N 3 1P7 C2 C11 SING Y N 4 1P7 C4 C5 DOUB Y N 5 1P7 C11 C10 DOUB Y N 6 1P7 C5 C10 SING Y N 7 1P7 C5 C6 SING N N 8 1P7 C10 C8 SING N N 9 1P7 C6 N7 SING N N 10 1P7 C8 N7 SING N N 11 1P7 C8 O9 DOUB N N 12 1P7 C6 H1 SING N N 13 1P7 C11 H2 SING N N 14 1P7 C4 H3 SING N N 15 1P7 C3 H4 SING N N 16 1P7 N7 H5 SING N N 17 1P7 C6 H6 SING N N 18 # 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 1P7 SMILES ACDLabs 12.01 "Clc1cc2C(=O)NCc2cc1" 1P7 InChI InChI 1.03 "InChI=1S/C8H6ClNO/c9-6-2-1-5-4-10-8(11)7(5)3-6/h1-3H,4H2,(H,10,11)" 1P7 InChIKey InChI 1.03 VCEOKEOSVQLRNW-UHFFFAOYSA-N 1P7 SMILES_CANONICAL CACTVS 3.370 "Clc1ccc2CNC(=O)c2c1" 1P7 SMILES CACTVS 3.370 "Clc1ccc2CNC(=O)c2c1" 1P7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)C(=O)NC2" 1P7 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)C(=O)NC2" # 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 1P7 "SYSTEMATIC NAME" ACDLabs 12.01 6-chloro-2,3-dihydro-1H-isoindol-1-one 1P7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 6-chloranyl-2,3-dihydroisoindol-1-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 1P7 "Create component" 2013-04-19 RCSB 1P7 "Initial release" 2013-05-29 RCSB #