data_4RU # _chem_comp.id 4RU _chem_comp.name 4-aminocinnoline-3-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-15 _chem_comp.pdbx_modified_date 2015-06-26 _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 188.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4RU _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 4ZLY _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 4RU N1 N1 N 0 1 N N N 17.195 4.915 2.117 3.624 -1.024 0.093 N1 4RU 1 4RU C4 C1 C 0 1 Y N N 19.402 5.490 1.247 1.297 -0.284 -0.010 C4 4RU 2 4RU C7 C2 C 0 1 Y N N 21.798 6.642 1.813 -1.351 -0.926 -0.012 C7 4RU 3 4RU C8 C3 C 0 1 Y N N 23.044 7.238 2.115 -2.709 -1.277 -0.013 C8 4RU 4 4RU C10 C4 C 0 1 Y N N 23.673 7.193 -0.232 -3.306 1.046 0.019 C10 4RU 5 4RU C13 C5 C 0 1 Y N N 20.262 5.716 0.148 0.382 0.778 0.006 C13 4RU 6 4RU C2 C6 C 0 1 N N N 18.077 4.847 1.093 2.744 -0.008 -0.004 C2 4RU 7 4RU O3 O1 O 0 1 N N N 17.804 4.214 0.070 3.145 1.137 -0.087 O3 4RU 8 4RU N5 N2 N 0 1 Y N N 19.764 5.824 2.500 0.859 -1.545 -0.026 N5 4RU 9 4RU N6 N3 N 0 1 Y N N 20.906 6.360 2.790 -0.386 -1.856 -0.027 N6 4RU 10 4RU C9 C7 C 0 1 Y N N 23.938 7.497 1.107 -3.659 -0.300 0.003 C9 4RU 11 4RU C11 C8 C 0 1 Y N N 22.464 6.622 -0.554 -1.995 1.424 0.020 C11 4RU 12 4RU C12 C9 C 0 1 Y N N 21.521 6.325 0.451 -0.996 0.445 0.005 C12 4RU 13 4RU N14 N4 N 0 1 N N N 19.903 5.393 -1.153 0.803 2.089 0.022 N14 4RU 14 4RU H1 H1 H 0 1 N N N 16.313 4.450 2.049 3.304 -1.938 0.159 H1 4RU 15 4RU H2 H2 H 0 1 N N N 17.426 5.431 2.942 4.577 -0.843 0.093 H2 4RU 16 4RU H3 H3 H 0 1 N N N 23.291 7.489 3.136 -3.000 -2.317 -0.026 H3 4RU 17 4RU H4 H4 H 0 1 N N N 24.404 7.403 -0.999 -4.079 1.800 0.031 H4 4RU 18 4RU H5 H5 H 0 1 N N N 24.884 7.954 1.358 -4.704 -0.575 0.003 H5 4RU 19 4RU H6 H6 H 0 1 N N N 22.235 6.399 -1.586 -1.731 2.471 0.033 H6 4RU 20 4RU H7 H7 H 0 1 N N N 18.993 4.979 -1.155 0.156 2.806 0.113 H7 4RU 21 4RU H8 H8 H 0 1 N N N 19.893 6.222 -1.712 1.748 2.296 -0.057 H8 4RU 22 # 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 4RU N14 C13 SING N N 1 4RU C11 C10 DOUB Y N 2 4RU C11 C12 SING Y N 3 4RU C10 C9 SING Y N 4 4RU O3 C2 DOUB N N 5 4RU C13 C12 DOUB Y N 6 4RU C13 C4 SING Y N 7 4RU C12 C7 SING Y N 8 4RU C2 C4 SING N N 9 4RU C2 N1 SING N N 10 4RU C9 C8 DOUB Y N 11 4RU C4 N5 DOUB Y N 12 4RU C7 C8 SING Y N 13 4RU C7 N6 DOUB Y N 14 4RU N5 N6 SING Y N 15 4RU N1 H1 SING N N 16 4RU N1 H2 SING N N 17 4RU C8 H3 SING N N 18 4RU C10 H4 SING N N 19 4RU C9 H5 SING N N 20 4RU C11 H6 SING N N 21 4RU N14 H7 SING N N 22 4RU N14 H8 SING N N 23 # 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 4RU SMILES ACDLabs 12.01 "NC(c2nnc1ccccc1c2N)=O" 4RU InChI InChI 1.03 "InChI=1S/C9H8N4O/c10-7-5-3-1-2-4-6(5)12-13-8(7)9(11)14/h1-4H,(H2,10,12)(H2,11,14)" 4RU InChIKey InChI 1.03 FCYPWSQPDXUBPV-UHFFFAOYSA-N 4RU SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1nnc2ccccc2c1N" 4RU SMILES CACTVS 3.385 "NC(=O)c1nnc2ccccc2c1N" 4RU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(c(nn2)C(=O)N)N" 4RU SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(c(nn2)C(=O)N)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 4RU "SYSTEMATIC NAME" ACDLabs 12.01 4-aminocinnoline-3-carboxamide 4RU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-azanylcinnoline-3-carboxamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4RU "Create component" 2015-05-15 RCSB 4RU "Initial release" 2015-07-01 RCSB #