data_M58 # _chem_comp.id M58 _chem_comp.name "(~{R})-azanyl(pyridin-3-yl)methanethiol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 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 2019-10-03 _chem_comp.pdbx_modified_date 2020-02-28 _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 140.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M58 _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 6T0A _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 M58 C02 C1 C 0 1 N N R 11.014 23.748 -5.587 -1.296 -0.052 0.680 C02 M58 1 M58 C04 C2 C 0 1 Y N N 11.389 25.204 -5.871 0.169 -0.005 0.331 C04 M58 2 M58 C05 C3 C 0 1 Y N N 10.404 26.073 -6.283 0.948 1.074 0.717 C05 M58 3 M58 C06 C4 C 0 1 Y N N 10.726 27.384 -6.553 2.293 1.072 0.378 C06 M58 4 M58 C07 C5 C 0 1 Y N N 12.054 27.774 -6.403 2.808 0.001 -0.327 C07 M58 5 M58 C09 C6 C 0 1 Y N N 12.692 25.659 -5.756 0.754 -1.041 -0.373 C09 M58 6 M58 N01 N1 N 0 1 N N N 11.343 22.872 -6.712 -1.717 -1.450 0.844 N01 M58 7 M58 N08 N2 N 0 1 Y N N 12.989 26.908 -6.013 2.036 -1.009 -0.678 N08 M58 8 M58 S03 S1 S 0 1 N N N 9.247 23.579 -5.215 -2.260 0.717 -0.650 S03 M58 9 M58 H1 H1 H 0 1 N N N 11.545 23.412 -4.684 -1.465 0.490 1.611 H1 M58 10 M58 H2 H2 H 0 1 N N N 9.386 25.729 -6.394 0.518 1.898 1.267 H2 M58 11 M58 H3 H3 H 0 1 N N N 9.972 28.088 -6.871 2.930 1.896 0.662 H3 M58 12 M58 H4 H4 H 0 1 N N N 12.332 28.798 -6.607 3.854 -0.008 -0.595 H4 M58 13 M58 H5 H5 H 0 1 N N N 13.471 24.976 -5.451 0.154 -1.887 -0.674 H5 M58 14 M58 H6 H6 H 0 1 N N N 11.084 21.932 -6.490 -2.696 -1.508 1.078 H6 M58 15 M58 H7 H7 H 0 1 N N N 10.844 23.172 -7.525 -1.511 -1.988 0.016 H7 M58 16 M58 H9 H9 H 0 1 N N N 9.102 24.398 -4.216 -1.959 -0.041 -1.719 H9 M58 17 # # 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 M58 N01 C02 SING N N 1 M58 C06 C07 DOUB Y N 2 M58 C06 C05 SING Y N 3 M58 C07 N08 SING Y N 4 M58 C05 C04 DOUB Y N 5 M58 N08 C09 DOUB Y N 6 M58 C04 C09 SING Y N 7 M58 C04 C02 SING N N 8 M58 C02 S03 SING N N 9 M58 C02 H1 SING N N 10 M58 C05 H2 SING N N 11 M58 C06 H3 SING N N 12 M58 C07 H4 SING N N 13 M58 C09 H5 SING N N 14 M58 N01 H6 SING N N 15 M58 N01 H7 SING N N 16 M58 S03 H9 SING N N 17 # # 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 M58 InChI InChI 1.03 "InChI=1S/C6H8N2S/c7-6(9)5-2-1-3-8-4-5/h1-4,6,9H,7H2/t6-/m1/s1" M58 InChIKey InChI 1.03 FNWRZJSHJIXOOI-ZCFIWIBFSA-N M58 SMILES_CANONICAL CACTVS 3.385 "N[C@H](S)c1cccnc1" M58 SMILES CACTVS 3.385 "N[CH](S)c1cccnc1" M58 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)[C@H](N)S" M58 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)C(N)S" # _pdbx_chem_comp_identifier.comp_id M58 _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 "(~{R})-azanyl(pyridin-3-yl)methanethiol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M58 "Create component" 2019-10-03 PDBE M58 "Initial release" 2020-03-04 RCSB ##