data_7XM # _chem_comp.id 7XM _chem_comp.name isoquinoline-1,6-diamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-09 _chem_comp.pdbx_modified_date 2017-06-16 _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 159.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7XM _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 5PAW _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 7XM C5 C1 C 0 1 Y N N 9.565 33.505 27.028 -0.491 1.532 -0.004 C5 7XM 1 7XM C6 C2 C 0 1 Y N N 8.709 36.038 27.921 -1.480 -1.092 -0.004 C6 7XM 2 7XM C8 C3 C 0 1 Y N N 8.776 35.722 26.574 -2.335 -0.008 0.005 C8 7XM 3 7XM C10 C4 C 0 1 Y N N 9.417 34.327 31.076 2.157 -1.651 0.002 C10 7XM 4 7XM C1 C5 C 0 1 Y N N 9.518 33.804 28.385 0.403 0.453 -0.002 C1 7XM 5 7XM C2 C6 C 0 1 Y N N 9.893 32.838 29.338 1.803 0.644 0.001 C2 7XM 6 7XM C3 C7 C 0 1 Y N N 9.087 35.065 28.831 -0.097 -0.874 -0.002 C3 7XM 7 7XM N4 N1 N 0 1 Y N N 9.847 33.145 30.624 2.607 -0.402 0.002 N4 7XM 8 7XM N7 N2 N 0 1 N N N 10.321 31.577 28.938 2.329 1.925 0.001 N7 7XM 9 7XM C9 C8 C 0 1 Y N N 9.204 34.462 26.133 -1.832 1.298 -0.000 C9 7XM 10 7XM N11 N3 N 0 1 N N N 8.407 36.681 25.619 -3.714 -0.217 0.002 N11 7XM 11 7XM C12 C9 C 0 1 Y N N 9.035 35.312 30.213 0.828 -1.937 -0.001 C12 7XM 12 7XM H1 H1 H 0 1 N N N 9.883 32.529 26.691 -0.118 2.545 -0.003 H1 7XM 13 7XM H2 H2 H 0 1 N N N 8.373 37.010 28.250 -1.874 -2.097 -0.004 H2 7XM 14 7XM H3 H3 H 0 1 N N N 9.371 34.505 32.140 2.868 -2.463 0.003 H3 7XM 15 7XM H4 H4 H 0 1 N N N 10.554 31.032 29.744 1.736 2.693 -0.001 H4 7XM 16 7XM H5 H5 H 0 1 N N N 9.590 31.123 28.429 3.290 2.054 0.002 H5 7XM 17 7XM H6 H6 H 0 1 N N N 9.247 34.250 25.075 -2.518 2.132 0.007 H6 7XM 18 7XM H7 H7 H 0 1 N N N 8.127 37.522 26.082 -4.068 -1.120 -0.006 H7 7XM 19 7XM H8 H8 H 0 1 N N N 9.185 36.873 25.021 -4.319 0.541 0.009 H8 7XM 20 7XM H9 H9 H 0 1 N N N 8.698 36.267 30.587 0.487 -2.962 -0.001 H9 7XM 21 # 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 7XM N11 C8 SING N N 1 7XM C9 C8 SING Y N 2 7XM C9 C5 DOUB Y N 3 7XM C8 C6 DOUB Y N 4 7XM C5 C1 SING Y N 5 7XM C6 C3 SING Y N 6 7XM C1 C3 DOUB Y N 7 7XM C1 C2 SING Y N 8 7XM C3 C12 SING Y N 9 7XM N7 C2 SING N N 10 7XM C2 N4 DOUB Y N 11 7XM C12 C10 DOUB Y N 12 7XM N4 C10 SING Y N 13 7XM C5 H1 SING N N 14 7XM C6 H2 SING N N 15 7XM C10 H3 SING N N 16 7XM N7 H4 SING N N 17 7XM N7 H5 SING N N 18 7XM C9 H6 SING N N 19 7XM N11 H7 SING N N 20 7XM N11 H8 SING N N 21 7XM C12 H9 SING N N 22 # 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 7XM InChI InChI 1.03 "InChI=1S/C9H9N3/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H,10H2,(H2,11,12)" 7XM InChIKey InChI 1.03 FTEJISMJEPMEAC-UHFFFAOYSA-N 7XM SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2c(ccnc2N)c1" 7XM SMILES CACTVS 3.385 "Nc1ccc2c(ccnc2N)c1" 7XM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccnc2N)cc1N" 7XM SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(ccnc2N)cc1N" # 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 7XM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 isoquinoline-1,6-diamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7XM "Create component" 2016-12-09 RCSB 7XM "Initial release" 2017-06-21 RCSB #