data_4H2 # _chem_comp.id 4H2 _chem_comp.name "4-methylpyridine-2(1H)-thione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-29 _chem_comp.pdbx_modified_date 2015-03-06 _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 125.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4H2 _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 4Q90 _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 4H2 C6 C6 C 0 1 N N N 14.965 5.116 15.387 2.690 1.420 0.001 C6 4H2 1 4H2 C3 C3 C 0 1 N N N 15.405 3.685 15.098 1.536 0.451 0.001 C3 4H2 2 4H2 C2 C2 C 0 1 N N N 15.042 2.632 15.992 0.251 0.909 0.001 C2 4H2 3 4H2 C1 C1 C 0 1 N N N 15.448 1.369 15.746 -0.808 -0.013 0.001 C1 4H2 4 4H2 S1 S1 S 0 1 N N N 15.011 0.061 16.865 -2.427 0.543 -0.001 S1 4H2 5 4H2 N1 N1 N 0 1 N N N 16.223 1.092 14.615 -0.551 -1.335 0.001 N1 4H2 6 4H2 C5 C5 C 0 1 N N N 16.530 2.098 13.730 0.728 -1.794 0.002 C5 4H2 7 4H2 C4 C4 C 0 1 N N N 16.118 3.410 13.991 1.771 -0.932 -0.004 C4 4H2 8 4H2 H1 H1 H 0 1 N N N 14.397 5.142 16.329 2.968 1.655 1.028 H1 4H2 9 4H2 H2 H2 H 0 1 N N N 15.851 5.761 15.475 3.540 0.972 -0.513 H2 4H2 10 4H2 H3 H3 H 0 1 N N N 14.329 5.477 14.565 2.396 2.335 -0.514 H3 4H2 11 4H2 H4 H4 H 0 1 N N N 14.443 2.847 16.865 0.050 1.970 0.001 H4 4H2 12 4H2 H6 H6 H 0 1 N N N 17.089 1.876 12.833 0.914 -2.858 -0.002 H6 4H2 13 4H2 H7 H7 H 0 1 N N N 16.373 4.202 13.303 2.783 -1.308 -0.004 H7 4H2 14 4H2 H5 H5 H 0 1 N N N 16.554 0.163 14.450 -1.287 -1.967 0.001 H5 4H2 15 # 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 4H2 C5 C4 DOUB N N 1 4H2 C5 N1 SING N N 2 4H2 C4 C3 SING N N 3 4H2 N1 C1 SING N N 4 4H2 C3 C6 SING N N 5 4H2 C3 C2 DOUB N N 6 4H2 C1 C2 SING N N 7 4H2 C1 S1 DOUB N N 8 4H2 C6 H1 SING N N 9 4H2 C6 H2 SING N N 10 4H2 C6 H3 SING N N 11 4H2 C2 H4 SING N N 12 4H2 C5 H6 SING N N 13 4H2 C4 H7 SING N N 14 4H2 N1 H5 SING N N 15 # 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 4H2 SMILES ACDLabs 12.01 "S=C1C=C(C=CN1)C" 4H2 InChI InChI 1.03 "InChI=1S/C6H7NS/c1-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)" 4H2 InChIKey InChI 1.03 KGYJCSZMSPBJFS-UHFFFAOYSA-N 4H2 SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=S)NC=C1" 4H2 SMILES CACTVS 3.385 "CC1=CC(=S)NC=C1" 4H2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=S)NC=C1" 4H2 SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=S)NC=C1" # 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 4H2 "SYSTEMATIC NAME" ACDLabs 12.01 "4-methylpyridine-2(1H)-thione" 4H2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-methyl-1H-pyridine-2-thione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4H2 "Create component" 2014-04-29 RCSB 4H2 "Initial release" 2015-03-11 RCSB #