data_KVD # _chem_comp.id KVD _chem_comp.name "5-(phenylethynyl)pyridine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-18 _chem_comp.pdbx_modified_date 2019-03-15 _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 223.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVD _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 6NPM _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 KVD C12 C1 C 0 1 Y N N -6.057 -35.177 -17.049 -3.116 -0.037 0.004 C12 KVD 1 KVD C13 C2 C 0 1 Y N N -4.965 -34.919 -17.860 -4.028 1.021 0.004 C13 KVD 2 KVD C14 C3 C 0 1 Y N N -4.316 -35.963 -18.479 -5.383 0.759 0.001 C14 KVD 3 KVD C15 C4 C 0 1 Y N N -4.752 -37.255 -18.271 -5.838 -0.547 -0.003 C15 KVD 4 KVD C16 C5 C 0 1 Y N N -5.825 -37.512 -17.448 -4.940 -1.600 -0.003 C16 KVD 5 KVD C17 C6 C 0 1 Y N N -6.493 -36.466 -16.830 -3.583 -1.354 0.001 C17 KVD 6 KVD C02 C7 C 0 1 N N N -11.767 -30.835 -15.273 4.152 -1.105 0.001 C02 KVD 7 KVD C04 C8 C 0 1 Y N N -10.309 -31.034 -14.913 3.135 -0.033 0.001 C04 KVD 8 KVD C05 C9 C 0 1 Y N N -9.700 -30.247 -13.943 3.521 1.309 -0.001 C05 KVD 9 KVD C07 C10 C 0 1 Y N N -7.698 -31.325 -14.209 1.329 2.022 0.001 C07 KVD 10 KVD C08 C11 C 0 1 Y N N -8.248 -32.135 -15.190 0.853 0.707 -0.003 C08 KVD 11 KVD C09 C12 C 0 1 Y N N -9.567 -31.998 -15.554 1.773 -0.347 -0.003 C09 KVD 12 KVD C10 C13 C 0 1 N N N -7.393 -33.188 -15.848 -0.554 0.443 -0.001 C10 KVD 13 KVD C11 C14 C 0 1 N N N -6.784 -34.031 -16.389 -1.708 0.227 0.002 C11 KVD 14 KVD N06 N1 N 0 1 Y N N -8.430 -30.407 -13.609 2.622 2.272 -0.001 N06 KVD 15 KVD O01 O1 O 0 1 N N N -12.437 -29.997 -14.618 5.462 -0.792 -0.001 O01 KVD 16 KVD O03 O2 O 0 1 N N N -12.279 -31.504 -16.221 3.806 -2.270 0.003 O03 KVD 17 KVD H131 H1 H 0 0 N N N -4.624 -33.905 -18.006 -3.674 2.041 0.007 H131 KVD 18 KVD H141 H2 H 0 0 N N N -3.471 -35.772 -19.123 -6.089 1.576 0.001 H141 KVD 19 KVD H151 H3 H 0 0 N N N -4.246 -38.074 -18.759 -6.900 -0.746 -0.005 H151 KVD 20 KVD H161 H4 H 0 0 N N N -6.147 -38.530 -17.283 -5.303 -2.618 -0.006 H161 KVD 21 KVD H171 H5 H 0 0 N N N -7.340 -36.658 -16.188 -2.884 -2.177 -0.004 H171 KVD 22 KVD H051 H6 H 0 0 N N N -10.280 -29.483 -13.448 4.571 1.561 -0.002 H051 KVD 23 KVD H071 H7 H 0 0 N N N -6.661 -31.447 -13.934 0.627 2.842 -0.000 H071 KVD 24 KVD H091 H8 H 0 0 N N N -10.005 -32.625 -16.316 1.440 -1.375 -0.006 H091 KVD 25 KVD H1 H9 H 0 1 N N N -13.326 -29.972 -14.951 6.089 -1.527 -0.001 H1 KVD 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 KVD C14 C15 DOUB Y N 1 KVD C14 C13 SING Y N 2 KVD C15 C16 SING Y N 3 KVD C13 C12 DOUB Y N 4 KVD C16 C17 DOUB Y N 5 KVD C12 C17 SING Y N 6 KVD C12 C11 SING N N 7 KVD C11 C10 TRIP N N 8 KVD O03 C02 DOUB N N 9 KVD C10 C08 SING N N 10 KVD C09 C08 DOUB Y N 11 KVD C09 C04 SING Y N 12 KVD C02 C04 SING N N 13 KVD C02 O01 SING N N 14 KVD C08 C07 SING Y N 15 KVD C04 C05 DOUB Y N 16 KVD C07 N06 DOUB Y N 17 KVD C05 N06 SING Y N 18 KVD C13 H131 SING N N 19 KVD C14 H141 SING N N 20 KVD C15 H151 SING N N 21 KVD C16 H161 SING N N 22 KVD C17 H171 SING N N 23 KVD C05 H051 SING N N 24 KVD C07 H071 SING N N 25 KVD C09 H091 SING N N 26 KVD O01 H1 SING N N 27 # # 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 KVD SMILES ACDLabs 12.01 "c1(ccccc1)C#Cc2cncc(C(O)=O)c2" KVD InChI InChI 1.03 "InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)" KVD InChIKey InChI 1.03 DXJZBANECHYHRT-UHFFFAOYSA-N KVD SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cncc(c1)C#Cc2ccccc2" KVD SMILES CACTVS 3.385 "OC(=O)c1cncc(c1)C#Cc2ccccc2" KVD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#Cc2cc(cnc2)C(=O)O" KVD SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C#Cc2cc(cnc2)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 KVD "SYSTEMATIC NAME" ACDLabs 12.01 "5-(phenylethynyl)pyridine-3-carboxylic acid" KVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(2-phenylethynyl)pyridine-3-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 KVD "Create component" 2019-01-18 RCSB KVD "Initial release" 2019-03-20 RCSB ##