data_VM1 # _chem_comp.id VM1 _chem_comp.name "5-(2-thienyl)nicotinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-thiophen-2-ylpyridine-3-carboxylic acid; 5-(thien-2-yl)nicotinic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-18 _chem_comp.pdbx_modified_date 2020-05-26 _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 205.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VM1 _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 3JS2 _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 VM1 O1A O1A O 0 1 N N N 20.769 -25.323 57.236 2.891 -2.055 0.002 O1A VM1 1 VM1 C1B C1B C 0 1 N N N 20.185 -26.348 56.821 3.131 -0.864 0.001 C1B VM1 2 VM1 O1C O1C O 0 1 N N N 20.361 -27.496 57.284 4.408 -0.435 -0.005 O1C VM1 3 VM1 S1D S1D S 0 1 Y N N 17.175 -23.431 51.872 -2.326 -1.413 0.001 S1D VM1 4 VM1 C1E C1E C 0 1 Y N N 17.396 -21.742 51.801 -3.993 -0.855 0.000 C1E VM1 5 VM1 C1F C1F C 0 1 Y N N 18.019 -21.394 52.928 -4.022 0.481 -0.001 C1F VM1 6 VM1 C1G C1G C 0 1 Y N N 19.191 -26.180 55.669 2.023 0.113 -0.001 C1G VM1 7 VM1 C1H C1H C 0 1 Y N N 19.014 -24.932 55.085 0.695 -0.321 -0.000 C1H VM1 8 VM1 C1I C1I C 0 1 Y N N 18.110 -24.820 54.033 -0.315 0.646 -0.001 C1I VM1 9 VM1 C1J C1J C 0 1 Y N N 17.927 -23.597 53.401 -1.738 0.244 -0.001 C1J VM1 10 VM1 C1K C1K C 0 1 Y N N 18.306 -22.378 53.785 -2.786 1.092 -0.001 C1K VM1 11 VM1 C1L C1L C 0 1 Y N N 18.466 -27.266 55.191 2.288 1.485 0.004 C1L VM1 12 VM1 N1M N1M N 0 1 Y N N 17.615 -27.120 54.190 1.306 2.362 0.003 N1M VM1 13 VM1 C1N C1N C 0 1 Y N N 17.420 -25.950 53.607 0.041 1.996 -0.002 C1N VM1 14 VM1 HO1C HO1C H 0 0 N N N 20.998 -27.460 57.988 5.099 -1.112 -0.007 HO1C VM1 15 VM1 H1E H1E H 0 1 N N N 17.092 -21.083 51.001 -4.863 -1.496 0.001 H1E VM1 16 VM1 H1F H1F H 0 1 N N N 18.279 -20.367 53.138 -4.946 1.040 -0.001 H1F VM1 17 VM1 H1H H1H H 0 1 N N N 19.563 -24.072 55.438 0.454 -1.374 0.000 H1H VM1 18 VM1 H1K H1K H 0 1 N N N 18.810 -22.198 54.723 -2.666 2.165 -0.002 H1K VM1 19 VM1 H1L H1L H 0 1 N N N 18.599 -28.238 55.642 3.312 1.830 0.008 H1L VM1 20 VM1 H1N H1N H 0 1 N N N 16.717 -25.871 52.791 -0.732 2.750 -0.004 H1N VM1 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 VM1 C1B O1A DOUB N N 1 VM1 C1G C1B SING N N 2 VM1 C1B O1C SING N N 3 VM1 O1C HO1C SING N N 4 VM1 C1E S1D SING Y N 5 VM1 S1D C1J SING Y N 6 VM1 C1E C1F DOUB Y N 7 VM1 C1E H1E SING N N 8 VM1 C1F C1K SING Y N 9 VM1 C1F H1F SING N N 10 VM1 C1H C1G DOUB Y N 11 VM1 C1L C1G SING Y N 12 VM1 C1I C1H SING Y N 13 VM1 C1H H1H SING N N 14 VM1 C1J C1I SING Y N 15 VM1 C1N C1I DOUB Y N 16 VM1 C1J C1K DOUB Y N 17 VM1 C1K H1K SING N N 18 VM1 N1M C1L DOUB Y N 19 VM1 C1L H1L SING N N 20 VM1 C1N N1M SING Y N 21 VM1 C1N H1N 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 VM1 SMILES ACDLabs 11.02 "O=C(O)c2cncc(c1sccc1)c2" VM1 SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1cncc(c1)c2sccc2" VM1 SMILES CACTVS 3.352 "OC(=O)c1cncc(c1)c2sccc2" VM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)c2cc(cnc2)C(=O)O" VM1 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)c2cc(cnc2)C(=O)O" VM1 InChI InChI 1.03 "InChI=1S/C10H7NO2S/c12-10(13)8-4-7(5-11-6-8)9-2-1-3-14-9/h1-6H,(H,12,13)" VM1 InChIKey InChI 1.03 DFWKRZGYBOVSKW-UHFFFAOYSA-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 VM1 "SYSTEMATIC NAME" ACDLabs 11.02 "5-(thiophen-2-yl)pyridine-3-carboxylic acid" VM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-thiophen-2-ylpyridine-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 VM1 "Create component" 2009-09-18 RCSB VM1 "Modify aromatic_flag" 2011-06-04 RCSB VM1 "Modify descriptor" 2011-06-04 RCSB VM1 "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 VM1 "5-thiophen-2-ylpyridine-3-carboxylic acid" ? ? 2 VM1 "5-(thien-2-yl)nicotinic acid" ? ? #