data_5IQ # _chem_comp.id 5IQ _chem_comp.name ISOQUINOLIN-5-AMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 5-AMINOISOQUINOLINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 144.173 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5IQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F2T _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 5IQ CAB CAB C 0 1 Y N N -2.663 -4.992 -25.163 0.002 0.436 0.005 CAB 5IQ 1 5IQ CAF CAF C 0 1 Y N N -1.387 -5.138 -25.701 -0.991 1.430 0.000 CAF 5IQ 2 5IQ CAK CAK C 0 1 Y N N -0.874 -6.423 -25.886 -2.299 1.048 -0.001 CAK 5IQ 3 5IQ NAH NAH N 0 1 Y N N -1.589 -7.494 -25.558 -2.655 -0.230 -0.001 NAH 5IQ 4 5IQ CAD CAD C 0 1 Y N N -2.809 -7.393 -25.043 -1.782 -1.210 0.000 CAD 5IQ 5 5IQ CAA CAA C 0 1 Y N N -3.383 -6.142 -24.829 -0.407 -0.923 0.000 CAA 5IQ 6 5IQ CAC CAC C 0 1 Y N N -4.662 -6.038 -24.288 0.564 -1.936 0.000 CAC 5IQ 7 5IQ CAG CAG C 0 1 Y N N -5.226 -4.780 -24.085 1.886 -1.608 0.000 CAG 5IQ 8 5IQ CAI CAI C 0 1 Y N N -4.511 -3.631 -24.422 2.298 -0.279 0.000 CAI 5IQ 9 5IQ CAE CAE C 0 1 Y N N -3.228 -3.729 -24.958 1.375 0.747 -0.001 CAE 5IQ 10 5IQ NAJ NAJ N 0 1 N N N -2.559 -2.618 -25.270 1.797 2.075 -0.001 NAJ 5IQ 11 5IQ HAF HAF H 0 1 N N N -0.792 -4.250 -25.976 -0.723 2.476 0.000 HAF 5IQ 12 5IQ HAK HAK H 0 1 N N N 0.130 -6.598 -26.305 -3.068 1.806 -0.001 HAK 5IQ 13 5IQ HAD HAD H 0 1 N N N -3.335 -8.330 -24.797 -2.121 -2.236 -0.001 HAD 5IQ 14 5IQ HAC HAC H 0 1 N N N -5.225 -6.947 -24.021 0.264 -2.974 -0.001 HAC 5IQ 15 5IQ HAG HAG H 0 1 N N N -6.239 -4.693 -23.657 2.628 -2.393 -0.001 HAG 5IQ 16 5IQ HAI HAI H 0 1 N N N -4.963 -2.637 -24.263 3.353 -0.047 0.000 HAI 5IQ 17 5IQ HAJ1 1HAJ H 0 0 N N N -2.971 -1.697 -25.120 2.745 2.283 0.000 HAJ1 5IQ 18 5IQ HAJ2 2HAJ H 0 0 N N N -2.275 -2.683 -26.247 1.143 2.791 -0.005 HAJ2 5IQ 19 # # 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 5IQ CAB CAF SING Y N 1 5IQ CAB CAA DOUB Y N 2 5IQ CAB CAE SING Y N 3 5IQ CAF CAK DOUB Y N 4 5IQ CAF HAF SING N N 5 5IQ CAK NAH SING Y N 6 5IQ CAK HAK SING N N 7 5IQ NAH CAD DOUB Y N 8 5IQ CAD CAA SING Y N 9 5IQ CAD HAD SING N N 10 5IQ CAA CAC SING Y N 11 5IQ CAC CAG DOUB Y N 12 5IQ CAC HAC SING N N 13 5IQ CAG CAI SING Y N 14 5IQ CAG HAG SING N N 15 5IQ CAI CAE DOUB Y N 16 5IQ CAI HAI SING N N 17 5IQ CAE NAJ SING N N 18 5IQ NAJ HAJ1 SING N N 19 5IQ NAJ HAJ2 SING N N 20 # # 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 5IQ SMILES ACDLabs 10.04 "n2ccc1c(cccc1N)c2" 5IQ SMILES_CANONICAL CACTVS 3.341 Nc1cccc2cnccc12 5IQ SMILES CACTVS 3.341 Nc1cccc2cnccc12 5IQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2cnccc2c(c1)N" 5IQ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2cnccc2c(c1)N" 5IQ InChI InChI 1.03 "InChI=1S/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2" 5IQ InChIKey InChI 1.03 DTVYNUOOZIKEEX-UHFFFAOYSA-N # # 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 5IQ "SYSTEMATIC NAME" ACDLabs 10.04 isoquinolin-5-amine 5IQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 isoquinolin-5-amine # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5IQ "Create component" 2005-11-18 RCSB 5IQ "Modify descriptor" 2011-06-04 RCSB 5IQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5IQ _pdbx_chem_comp_synonyms.name 5-AMINOISOQUINOLINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##