data_CDJ # _chem_comp.id CDJ _chem_comp.name "5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 Cl N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-07 _chem_comp.pdbx_modified_date 2015-07-24 _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 270.714 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CDJ _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 4UVN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CDJ C1 C1 C 0 1 Y N N -10.477 -44.056 12.460 -5.098 -0.215 0.005 C1 CDJ 1 CDJ C2 C2 C 0 1 Y N N -11.313 -44.758 13.329 -4.566 -1.497 0.002 C2 CDJ 2 CDJ C3 C3 C 0 1 Y N N -11.193 -44.601 14.698 -3.197 -1.693 -0.001 C3 CDJ 3 CDJ C4 C4 C 0 1 Y N N -10.203 -43.730 15.210 -2.340 -0.580 -0.001 C4 CDJ 4 CDJ C5 C5 C 0 1 Y N N -9.379 -43.008 14.324 -2.890 0.722 0.001 C5 CDJ 5 CDJ C6 C6 C 0 1 Y N N -9.517 -43.175 12.944 -4.275 0.890 0.004 C6 CDJ 6 CDJ N7 N7 N 0 1 N N N -12.019 -45.316 15.475 -2.672 -2.985 -0.002 N7 CDJ 7 CDJ C11 C11 C 0 1 N N N -8.411 -42.126 14.818 -1.976 1.870 0.001 C11 CDJ 8 CDJ N12 N12 N 0 1 N N N -8.235 -41.969 16.183 -0.646 1.645 -0.002 N12 CDJ 9 CDJ O13 O13 O 0 1 N N N -7.672 -41.492 14.074 -2.411 3.008 0.002 O13 CDJ 10 CDJ C14 C14 C 0 1 Y N N -8.844 -42.562 18.463 1.332 0.185 -0.006 C14 CDJ 11 CDJ C15 C15 C 0 1 Y N N -7.675 -41.939 18.938 2.177 1.297 -0.006 C15 CDJ 12 CDJ C16 C16 C 0 1 Y N N -7.394 -41.880 20.300 3.545 1.120 -0.002 C16 CDJ 13 CDJ C17 C17 C 0 1 Y N N -8.221 -42.495 21.232 4.081 -0.158 0.001 C17 CDJ 14 CDJ C18 C18 C 0 1 Y N N -9.361 -43.151 20.762 3.248 -1.264 0.001 C18 CDJ 15 CDJ C19 C19 C 0 1 Y N N -9.676 -43.206 19.393 1.878 -1.100 -0.002 C19 CDJ 16 CDJ CL CL CL 0 0 N N N -7.863 -42.403 22.945 5.803 -0.373 0.005 CL CDJ 17 CDJ CAI CAI C 0 1 N N N -9.068 -42.666 17.086 -0.134 0.368 -0.004 CAI CDJ 18 CDJ CAH CAH C 0 1 N N N -10.018 -43.570 16.585 -0.932 -0.728 -0.003 CAH CDJ 19 CDJ H1 H1 H 0 1 N N N -10.577 -44.199 11.394 -6.170 -0.082 0.002 H1 CDJ 20 CDJ H2 H2 H 0 1 N N N -12.059 -45.429 12.930 -5.228 -2.351 0.003 H2 CDJ 21 CDJ H6 H6 H 0 1 N N N -8.885 -42.626 12.261 -4.701 1.882 0.006 H6 CDJ 22 CDJ H71N H71N H 0 0 N N N -11.832 -45.113 16.436 -3.267 -3.751 -0.001 H71N CDJ 23 CDJ H72N H72N H 0 0 N N N -12.967 -45.077 15.262 -1.711 -3.118 -0.004 H72N CDJ 24 CDJ HAH HAH H 0 1 N N N -10.615 -44.150 17.273 -0.493 -1.715 -0.005 HAH CDJ 25 CDJ H12 H12 H 0 1 N N N -7.519 -41.363 16.529 -0.037 2.400 -0.002 H12 CDJ 26 CDJ H15 H15 H 0 1 N N N -6.984 -41.499 18.234 1.761 2.293 -0.009 H15 CDJ 27 CDJ H19 H19 H 0 1 N N N -10.553 -43.740 19.059 1.230 -1.963 -0.002 H19 CDJ 28 CDJ H16 H16 H 0 1 N N N -6.518 -41.347 20.638 4.200 1.978 -0.003 H16 CDJ 29 CDJ H18 H18 H 0 1 N N N -10.020 -43.630 21.471 3.671 -2.257 0.002 H18 CDJ 30 # 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 CDJ C1 C2 SING Y N 1 CDJ C1 C6 DOUB Y N 2 CDJ C2 C3 DOUB Y N 3 CDJ C3 C4 SING Y N 4 CDJ C3 N7 SING N N 5 CDJ C4 C5 DOUB Y N 6 CDJ C4 CAH SING N N 7 CDJ C5 C6 SING Y N 8 CDJ C5 C11 SING N N 9 CDJ C11 N12 SING N N 10 CDJ C11 O13 DOUB N N 11 CDJ N12 CAI SING N N 12 CDJ C14 C15 SING Y N 13 CDJ C14 C19 DOUB Y N 14 CDJ C14 CAI SING N N 15 CDJ C15 C16 DOUB Y N 16 CDJ C16 C17 SING Y N 17 CDJ C17 C18 DOUB Y N 18 CDJ C17 CL SING N N 19 CDJ C18 C19 SING Y N 20 CDJ CAI CAH DOUB N N 21 CDJ C1 H1 SING N N 22 CDJ C2 H2 SING N N 23 CDJ C6 H6 SING N N 24 CDJ N7 H71N SING N N 25 CDJ N7 H72N SING N N 26 CDJ CAH HAH SING N N 27 CDJ N12 H12 SING N N 28 CDJ C15 H15 SING N N 29 CDJ C19 H19 SING N N 30 CDJ C16 H16 SING N N 31 CDJ C18 H18 SING N N 32 # 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 CDJ SMILES ACDLabs 12.01 "Clc3ccc(C2=Cc1c(cccc1N)C(=O)N2)cc3" CDJ InChI InChI 1.03 "InChI=1S/C15H11ClN2O/c16-10-6-4-9(5-7-10)14-8-12-11(15(19)18-14)2-1-3-13(12)17/h1-8H,17H2,(H,18,19)" CDJ InChIKey InChI 1.03 WCRSKGPVBGETES-UHFFFAOYSA-N CDJ SMILES_CANONICAL CACTVS 3.385 "Nc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3" CDJ SMILES CACTVS 3.385 "Nc1cccc2C(=O)NC(=Cc12)c3ccc(Cl)cc3" CDJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(c(c1)N)C=C(NC2=O)c3ccc(cc3)Cl" CDJ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(c(c1)N)C=C(NC2=O)c3ccc(cc3)Cl" # 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 CDJ "SYSTEMATIC NAME" ACDLabs 12.01 "5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one" CDJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-azanyl-3-(4-chlorophenyl)-2H-isoquinolin-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 CDJ "Create component" 2014-08-07 EBI CDJ "Initial release" 2015-07-29 RCSB #