data_4K8 # _chem_comp.id 4K8 _chem_comp.name "isoquinoline-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-26 _chem_comp.pdbx_modified_date 2015-04-17 _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 173.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4K8 _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 4Z02 _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 4K8 C10 C1 C 0 1 Y N N 44.153 37.828 0.045 2.647 -1.175 0.000 C10 4K8 1 4K8 O01 O1 O 0 1 N N N 40.205 33.655 2.933 -3.714 -0.680 -0.000 O01 4K8 2 4K8 C02 C2 C 0 1 N N N 40.274 33.985 1.733 -2.779 0.290 -0.000 C02 4K8 3 4K8 O03 O2 O 0 1 N N N 39.562 33.627 0.782 -3.115 1.457 0.000 O03 4K8 4 4K8 C04 C3 C 0 1 Y N N 41.388 35.000 1.392 -1.344 -0.066 -0.000 C04 4K8 5 4K8 C05 C4 C 0 1 Y N N 42.302 35.483 2.320 -0.396 0.942 0.000 C05 4K8 6 4K8 C06 C5 C 0 1 Y N N 43.248 36.442 1.876 0.964 0.585 0.000 C06 4K8 7 4K8 C07 C6 C 0 1 Y N N 44.234 37.007 2.730 1.986 1.544 0.000 C07 4K8 8 4K8 C08 C7 C 0 1 Y N N 45.130 37.911 2.244 3.287 1.138 -0.000 C08 4K8 9 4K8 C09 C8 C 0 1 Y N N 45.088 38.341 0.897 3.615 -0.215 -0.000 C09 4K8 10 4K8 C11 C9 C 0 1 Y N N 43.217 36.887 0.537 1.297 -0.795 0.001 C11 4K8 11 4K8 C12 C10 C 0 1 Y N N 42.227 36.334 -0.326 0.258 -1.745 0.001 C12 4K8 12 4K8 N13 N1 N 0 1 Y N N 41.351 35.424 0.086 -0.991 -1.355 0.000 N13 4K8 13 4K8 H1 H1 H 0 1 N N N 44.128 38.136 -0.990 2.917 -2.220 -0.004 H1 4K8 14 4K8 H2 H2 H 0 1 N N N 39.486 33.046 3.054 -4.639 -0.398 -0.000 H2 4K8 15 4K8 H3 H3 H 0 1 N N N 42.293 35.140 3.344 -0.694 1.980 -0.000 H3 4K8 16 4K8 H4 H4 H 0 1 N N N 44.273 36.718 3.770 1.745 2.597 0.000 H4 4K8 17 4K8 H5 H5 H 0 1 N N N 45.889 38.308 2.902 4.075 1.876 -0.000 H5 4K8 18 4K8 H6 H6 H 0 1 N N N 45.796 39.075 0.543 4.655 -0.510 -0.001 H6 4K8 19 4K8 H7 H7 H 0 1 N N N 42.187 36.667 -1.353 0.493 -2.799 0.001 H7 4K8 20 # 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 4K8 C12 N13 DOUB Y N 1 4K8 C12 C11 SING Y N 2 4K8 C10 C11 DOUB Y N 3 4K8 C10 C09 SING Y N 4 4K8 N13 C04 SING Y N 5 4K8 C11 C06 SING Y N 6 4K8 O03 C02 DOUB N N 7 4K8 C09 C08 DOUB Y N 8 4K8 C04 C02 SING N N 9 4K8 C04 C05 DOUB Y N 10 4K8 C02 O01 SING N N 11 4K8 C06 C05 SING Y N 12 4K8 C06 C07 DOUB Y N 13 4K8 C08 C07 SING Y N 14 4K8 C10 H1 SING N N 15 4K8 O01 H2 SING N N 16 4K8 C05 H3 SING N N 17 4K8 C07 H4 SING N N 18 4K8 C08 H5 SING N N 19 4K8 C09 H6 SING N N 20 4K8 C12 H7 SING N N 21 # 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 4K8 SMILES ACDLabs 12.01 "c2c1c(cc(C(O)=O)nc1)ccc2" 4K8 InChI InChI 1.03 "InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)" 4K8 InChIKey InChI 1.03 KVMMIDQDXZOPAB-UHFFFAOYSA-N 4K8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc2ccccc2cn1" 4K8 SMILES CACTVS 3.385 "OC(=O)c1cc2ccccc2cn1" 4K8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2cnc(cc2c1)C(=O)O" 4K8 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2cnc(cc2c1)C(=O)O" # 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 4K8 "SYSTEMATIC NAME" ACDLabs 12.01 "isoquinoline-3-carboxylic acid" 4K8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "isoquinoline-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4K8 "Create component" 2015-03-26 RCSB 4K8 "Initial release" 2015-04-22 RCSB #