data_C9G # _chem_comp.id C9G _chem_comp.name "2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H13 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-20 _chem_comp.pdbx_modified_date 2017-12-29 _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 319.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C9G _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 6B1K _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 C9G C4 C1 C 0 1 Y N N -12.284 10.740 2.136 3.336 2.309 0.009 C4 C9G 1 C9G C5 C2 C 0 1 Y N N -13.032 9.651 2.529 1.972 2.407 0.008 C5 C9G 2 C9G C6 C3 C 0 1 Y N N -12.392 8.425 2.652 1.191 1.243 0.004 C6 C9G 3 C9G N1 N1 N 0 1 Y N N -14.613 5.847 3.824 -2.410 0.861 -0.002 N1 C9G 4 C9G C7 C4 C 0 1 Y N N -13.129 7.228 3.079 -0.287 1.361 0.002 C7 C9G 5 C9G C8 C5 C 0 1 Y N N -14.399 7.155 3.578 -1.168 0.321 -0.002 C8 C9G 6 C9G N2 N2 N 0 1 Y N N -13.516 5.117 3.497 -2.243 2.253 -0.003 N2 C9G 7 C9G C9 C6 C 0 1 Y N N -15.784 5.235 4.362 -3.627 0.163 -0.006 C9 C9G 8 C9G C10 C7 C 0 1 Y N N -16.117 3.930 4.025 -3.632 -1.225 -0.005 C10 C9G 9 C9G C11 C8 C 0 1 Y N N -17.302 3.382 4.490 -4.830 -1.911 -0.009 C11 C9G 10 C9G C12 C9 C 0 1 Y N N -18.156 4.142 5.282 -6.029 -1.214 -0.014 C12 C9G 11 C9G N3 N3 N 0 1 Y N N -12.614 5.962 3.038 -0.981 2.509 0.001 N3 C9G 12 C9G C13 C10 C 0 1 Y N N -17.811 5.439 5.625 -6.025 0.174 -0.015 C13 C9G 13 C9G C14 C11 C 0 1 Y N N -16.627 5.980 5.169 -4.827 0.861 -0.006 C14 C9G 14 C9G C15 C12 C 0 1 Y N N -10.366 9.326 2.012 3.063 -0.106 0.001 C15 C9G 15 C9G N4 N4 N 0 1 Y N N -11.082 8.255 2.413 1.744 0.042 0.001 N4 C9G 16 C9G N N5 N 0 1 N N N -8.229 10.217 1.300 5.037 -1.528 0.000 N C9G 17 C9G C C13 C 0 1 N N N -6.818 10.035 0.967 5.653 -2.857 -0.003 C C9G 18 C9G O O1 O 0 1 N N N -19.356 3.667 5.753 -7.208 -1.890 -0.019 O C9G 19 C9G C1 C14 C 0 1 N N N -8.802 11.453 1.156 5.844 -0.427 0.004 C1 C9G 20 C9G C16 C15 C 0 1 N N N -8.941 9.090 1.731 3.693 -1.435 -0.001 C16 C9G 21 C9G C2 C16 C 0 1 N N N -10.087 11.676 1.411 5.353 0.824 0.001 C2 C9G 22 C9G C3 C17 C 0 1 Y N N -10.925 10.602 1.856 3.905 1.028 -0.001 C3 C9G 23 C9G O1 O2 O 0 1 N N N -8.388 8.013 1.846 3.007 -2.441 -0.005 O1 C9G 24 C9G H1 H1 H 0 1 N N N -12.754 11.708 2.044 3.956 3.192 0.012 H1 C9G 25 C9G H2 H2 H 0 1 N N N -14.088 9.749 2.736 1.498 3.378 0.010 H2 C9G 26 C9G H3 H3 H 0 1 N N N -15.086 7.972 3.741 -0.922 -0.731 -0.004 H3 C9G 27 C9G H4 H4 H 0 1 N N N -15.456 3.345 3.403 -2.698 -1.768 -0.001 H4 C9G 28 C9G H5 H5 H 0 1 N N N -17.562 2.365 4.237 -4.833 -2.991 -0.009 H5 C9G 29 C9G H6 H6 H 0 1 N N N -18.469 6.026 6.249 -6.959 0.716 -0.020 H6 C9G 30 C9G H7 H7 H 0 1 N N N -16.356 6.989 5.443 -4.825 1.941 -0.002 H7 C9G 31 C9G H8 H8 H 0 1 N N N -6.532 8.988 1.142 5.808 -3.183 -1.032 H8 C9G 32 C9G H9 H9 H 0 1 N N N -6.656 10.287 -0.091 6.613 -2.813 0.512 H9 C9G 33 C9G H10 H10 H 0 1 N N N -6.204 10.694 1.599 4.998 -3.562 0.507 H10 C9G 34 C9G H11 H11 H 0 1 N N N -19.782 4.340 6.271 -7.553 -2.085 0.863 H11 C9G 35 C9G H12 H12 H 0 1 N N N -8.187 12.276 0.823 6.915 -0.567 0.005 H12 C9G 36 C9G H13 H13 H 0 1 N N N -10.499 12.666 1.283 6.022 1.671 0.005 H13 C9G 37 # 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 C9G C N SING N N 1 C9G C1 N SING N N 2 C9G C1 C2 DOUB N N 3 C9G N C16 SING N N 4 C9G C2 C3 SING N N 5 C9G C16 O1 DOUB N N 6 C9G C16 C15 SING N N 7 C9G C3 C15 DOUB Y N 8 C9G C3 C4 SING Y N 9 C9G C15 N4 SING Y N 10 C9G C4 C5 DOUB Y N 11 C9G N4 C6 DOUB Y N 12 C9G C5 C6 SING Y N 13 C9G C6 C7 SING N N 14 C9G N3 C7 SING Y N 15 C9G N3 N2 DOUB Y N 16 C9G C7 C8 DOUB Y N 17 C9G N2 N1 SING Y N 18 C9G C8 N1 SING Y N 19 C9G N1 C9 SING N N 20 C9G C10 C9 DOUB Y N 21 C9G C10 C11 SING Y N 22 C9G C9 C14 SING Y N 23 C9G C11 C12 DOUB Y N 24 C9G C14 C13 DOUB Y N 25 C9G C12 C13 SING Y N 26 C9G C12 O SING N N 27 C9G C4 H1 SING N N 28 C9G C5 H2 SING N N 29 C9G C8 H3 SING N N 30 C9G C10 H4 SING N N 31 C9G C11 H5 SING N N 32 C9G C13 H6 SING N N 33 C9G C14 H7 SING N N 34 C9G C H8 SING N N 35 C9G C H9 SING N N 36 C9G C H10 SING N N 37 C9G O H11 SING N N 38 C9G C1 H12 SING N N 39 C9G C2 H13 SING N N 40 # 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 C9G SMILES ACDLabs 12.01 "c3cc(c2cn(c1ccc(cc1)O)nn2)nc4C(N(C)C=Cc34)=O" C9G InChI InChI 1.03 "InChI=1S/C17H13N5O2/c1-21-9-8-11-2-7-14(18-16(11)17(21)24)15-10-22(20-19-15)12-3-5-13(23)6-4-12/h2-10,23H,1H3" C9G InChIKey InChI 1.03 KANBQBQJUNGFMT-UHFFFAOYSA-N C9G SMILES_CANONICAL CACTVS 3.385 "CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)cc4" C9G SMILES CACTVS 3.385 "CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(O)cc4" C9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(cc4)O" C9G SMILES "OpenEye OEToolkits" 2.0.6 "CN1C=Cc2ccc(nc2C1=O)c3cn(nn3)c4ccc(cc4)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 C9G "SYSTEMATIC NAME" ACDLabs 12.01 "2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one" C9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-(4-hydroxyphenyl)-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8-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 C9G "Create component" 2017-09-20 RCSB C9G "Initial release" 2018-01-03 RCSB #