data_CQV # _chem_comp.id CQV _chem_comp.name "5-butylpyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-29 _chem_comp.pdbx_modified_date 2018-09-28 _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 179.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQV _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 6B56 _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 CQV C9 C1 C 0 1 N N N 15.833 8.941 63.204 3.352 0.008 -0.310 C9 CQV 1 CQV C8 C2 C 0 1 Y N N 16.082 5.674 65.221 -0.026 1.090 0.570 C8 CQV 2 CQV C7 C3 C 0 1 Y N N 15.716 7.490 63.674 1.912 -0.040 0.032 C7 CQV 3 CQV C4 C4 C 0 1 Y N N 15.472 4.801 64.432 -0.740 -0.094 0.652 C4 CQV 4 CQV C5 C5 C 0 1 Y N N 14.911 5.261 63.134 -0.092 -1.296 0.411 C5 CQV 5 CQV C6 C6 C 0 1 Y N N 15.024 6.498 62.764 1.258 -1.268 0.096 C6 CQV 6 CQV C3 C7 C 0 1 N N N 15.331 3.318 64.799 -2.206 -0.077 0.999 C3 CQV 7 CQV C2 C8 C 0 1 N N N 15.961 2.458 63.706 -3.032 0.032 -0.285 C2 CQV 8 CQV C1 C9 C 0 1 N N N 17.252 1.832 64.185 -4.521 0.050 0.068 C1 CQV 9 CQV O O1 O 0 1 N N N 15.645 9.189 61.979 3.959 -1.021 -0.528 O CQV 10 CQV O1 O2 O 0 1 N N N 16.132 9.863 64.019 3.988 1.193 -0.384 O1 CQV 11 CQV N N1 N 0 1 Y N N 16.197 7.098 64.796 1.253 1.089 0.264 N CQV 12 CQV C C10 C 0 1 N N N 16.946 0.411 64.651 -5.347 0.158 -1.215 C CQV 13 CQV H11 H1 H 0 1 N N N 16.494 5.355 66.167 -0.527 2.029 0.757 H11 CQV 14 CQV H9 H2 H 0 1 N N N 14.403 4.556 62.492 -0.626 -2.233 0.469 H9 CQV 15 CQV H10 H3 H 0 1 N N N 14.627 6.819 61.812 1.794 -2.185 -0.098 H10 CQV 16 CQV H7 H4 H 0 1 N N N 14.265 3.064 64.895 -2.467 -0.997 1.522 H7 CQV 17 CQV H8 H5 H 0 1 N N N 15.841 3.127 65.755 -2.417 0.779 1.640 H8 CQV 18 CQV H6 H6 H 0 1 N N N 16.170 3.088 62.829 -2.772 0.952 -0.808 H6 CQV 19 CQV H5 H7 H 0 1 N N N 15.257 1.661 63.425 -2.821 -0.823 -0.926 H5 CQV 20 CQV H4 H8 H 0 1 N N N 17.981 1.806 63.362 -4.782 -0.870 0.591 H4 CQV 21 CQV H3 H9 H 0 1 N N N 17.663 2.418 65.020 -4.733 0.905 0.709 H3 CQV 22 CQV H12 H10 H 0 1 N N N 16.179 10.692 63.557 4.928 1.173 -0.610 H12 CQV 23 CQV H2 H11 H 0 1 N N N 17.871 -0.067 65.005 -6.408 0.171 -0.965 H2 CQV 24 CQV H1 H12 H 0 1 N N N 16.214 0.444 65.471 -5.087 1.078 -1.739 H1 CQV 25 CQV H H13 H 0 1 N N N 16.532 -0.168 63.813 -5.136 -0.697 -1.857 H CQV 26 # 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 CQV O C9 DOUB N N 1 CQV C6 C5 DOUB Y N 2 CQV C6 C7 SING Y N 3 CQV C5 C4 SING Y N 4 CQV C9 C7 SING N N 5 CQV C9 O1 SING N N 6 CQV C7 N DOUB Y N 7 CQV C2 C1 SING N N 8 CQV C2 C3 SING N N 9 CQV C1 C SING N N 10 CQV C4 C3 SING N N 11 CQV C4 C8 DOUB Y N 12 CQV N C8 SING Y N 13 CQV C8 H11 SING N N 14 CQV C5 H9 SING N N 15 CQV C6 H10 SING N N 16 CQV C3 H7 SING N N 17 CQV C3 H8 SING N N 18 CQV C2 H6 SING N N 19 CQV C2 H5 SING N N 20 CQV C1 H4 SING N N 21 CQV C1 H3 SING N N 22 CQV O1 H12 SING N N 23 CQV C H2 SING N N 24 CQV C H1 SING N N 25 CQV C H SING N N 26 # 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 CQV SMILES ACDLabs 12.01 "C(c1ncc(CCCC)cc1)(O)=O" CQV InChI InChI 1.03 "InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)" CQV InChIKey InChI 1.03 DGMPVYSXXIOGJY-UHFFFAOYSA-N CQV SMILES_CANONICAL CACTVS 3.385 "CCCCc1ccc(nc1)C(O)=O" CQV SMILES CACTVS 3.385 "CCCCc1ccc(nc1)C(O)=O" CQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCc1ccc(nc1)C(=O)O" CQV SMILES "OpenEye OEToolkits" 2.0.6 "CCCCc1ccc(nc1)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 CQV "SYSTEMATIC NAME" ACDLabs 12.01 "5-butylpyridine-2-carboxylic acid" CQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-butylpyridine-2-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 CQV "Create component" 2017-09-29 RCSB CQV "Initial release" 2018-10-03 RCSB #