data_OWH # _chem_comp.id OWH _chem_comp.name "~{N}-methylpyridine-3-carbothioamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-06 _chem_comp.pdbx_modified_date 2020-07-10 _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 152.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OWH _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 6YL0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OWH C01 C1 C 0 1 N N N 11.169 22.256 -6.313 3.145 -1.227 0.317 C01 OWH 1 OWH C03 C2 C 0 1 N N N 10.534 24.662 -6.070 1.019 -0.073 0.022 C03 OWH 2 OWH C04 C3 C 0 1 Y N N 11.030 26.082 -6.238 -0.457 -0.056 0.023 C04 OWH 3 OWH C05 C4 C 0 1 Y N N 12.389 26.336 -6.164 -1.181 -1.175 -0.395 C05 OWH 4 OWH C07 C5 C 0 1 Y N N 12.048 28.568 -6.519 -3.181 -0.100 -0.004 C07 OWH 5 OWH C08 C6 C 0 1 Y N N 10.678 28.390 -6.605 -2.539 1.044 0.433 C08 OWH 6 OWH C09 C7 C 0 1 Y N N 10.151 27.119 -6.465 -1.156 1.082 0.447 C09 OWH 7 OWH N02 N1 N 0 1 N N N 11.481 23.656 -6.459 1.680 -1.210 0.318 N02 OWH 8 OWH N06 N2 N 0 1 Y N N 12.875 27.558 -6.304 -2.497 -1.159 -0.394 N06 OWH 9 OWH S10 S1 S 0 1 N N N 9.067 24.319 -5.506 1.891 1.351 -0.354 S10 OWH 10 OWH H1 H1 H 0 1 N N N 12.018 21.652 -6.665 3.496 -2.225 0.578 H1 OWH 11 OWH H2 H2 H 0 1 N N N 10.974 22.032 -5.254 3.511 -0.960 -0.674 H2 OWH 12 OWH H3 H3 H 0 1 N N N 10.276 22.015 -6.909 3.516 -0.509 1.048 H3 OWH 13 OWH H4 H4 H 0 1 N N N 13.069 25.516 -5.988 -0.656 -2.060 -0.721 H4 OWH 14 OWH H5 H5 H 0 1 N N N 12.454 29.562 -6.631 -4.261 -0.131 -0.019 H5 OWH 15 OWH H6 H6 H 0 1 N N N 10.028 29.234 -6.780 -3.112 1.904 0.749 H6 OWH 16 OWH H7 H7 H 0 1 N N N 9.087 26.945 -6.531 -0.629 1.965 0.777 H7 OWH 17 OWH H8 H8 H 0 1 N N N 12.366 23.929 -6.835 1.185 -2.017 0.531 H8 OWH 18 # # 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 OWH C08 C07 DOUB Y N 1 OWH C08 C09 SING Y N 2 OWH C07 N06 SING Y N 3 OWH C09 C04 DOUB Y N 4 OWH N02 C01 SING N N 5 OWH N02 C03 SING N N 6 OWH N06 C05 DOUB Y N 7 OWH C04 C05 SING Y N 8 OWH C04 C03 SING N N 9 OWH C03 S10 DOUB N N 10 OWH C01 H1 SING N N 11 OWH C01 H2 SING N N 12 OWH C01 H3 SING N N 13 OWH C05 H4 SING N N 14 OWH C07 H5 SING N N 15 OWH C08 H6 SING N N 16 OWH C09 H7 SING N N 17 OWH N02 H8 SING N N 18 # # 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 OWH InChI InChI 1.03 "InChI=1S/C7H8N2S/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)" OWH InChIKey InChI 1.03 FDIVIVQWGKEWIT-UHFFFAOYSA-N OWH SMILES_CANONICAL CACTVS 3.385 "CNC(=S)c1cccnc1" OWH SMILES CACTVS 3.385 "CNC(=S)c1cccnc1" OWH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=S)c1cccnc1" OWH SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=S)c1cccnc1" # _pdbx_chem_comp_identifier.comp_id OWH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-methylpyridine-3-carbothioamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OWH "Create component" 2020-04-06 PDBE OWH "Initial release" 2020-07-15 RCSB ##