data_56K # _chem_comp.id 56K _chem_comp.name "3-(2-methyl-1,3-thiazol-4-yl)aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-05 _chem_comp.pdbx_modified_date 2016-07-29 _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 190.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56K _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 5CWX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 56K C1 C1 C 0 1 Y N N 7.757 -15.289 -2.155 2.844 1.660 0.069 C1 56K 1 56K C2 C2 C 0 1 Y N N 6.976 -14.862 -3.203 1.465 1.593 0.059 C2 56K 2 56K C3 C3 C 0 1 Y N N 5.646 -14.488 -3.022 0.826 0.355 0.007 C3 56K 3 56K C4 C4 C 0 1 Y N N 5.075 -14.539 -1.734 1.583 -0.813 -0.034 C4 56K 4 56K C5 C5 C 0 1 Y N N 5.851 -15.003 -0.636 2.968 -0.738 -0.024 C5 56K 5 56K C6 C6 C 0 1 Y N N 7.170 -15.351 -0.893 3.596 0.501 0.028 C6 56K 6 56K C8 C7 C 0 1 Y N N 5.029 -13.992 -4.290 -0.655 0.282 -0.003 C8 56K 7 56K N7 N1 N 0 1 N N N 5.380 -15.142 0.659 3.731 -1.907 -0.064 N7 56K 8 56K C12 C8 C 0 1 Y N N 4.243 -12.834 -4.427 -1.443 1.375 -0.063 C12 56K 9 56K S11 S1 S 0 1 Y N N 3.837 -12.557 -6.123 -3.120 0.834 -0.052 S11 56K 10 56K C10 C9 C 0 1 Y N N 4.720 -13.997 -6.581 -2.607 -0.795 0.031 C10 56K 11 56K N9 N2 N 0 1 Y N N 5.292 -14.594 -5.499 -1.321 -0.863 0.041 N9 56K 12 56K C13 C10 C 0 1 N N N 4.734 -14.350 -8.060 -3.531 -1.984 0.080 C13 56K 13 56K H1 H1 H 0 1 N N N 8.790 -15.567 -2.305 3.336 2.620 0.105 H1 56K 14 56K H2 H2 H 0 1 N N N 7.405 -14.815 -4.193 0.881 2.501 0.091 H2 56K 15 56K H3 H3 H 0 1 N N N 4.052 -14.227 -1.582 1.093 -1.775 -0.073 H3 56K 16 56K H4 H4 H 0 1 N N N 7.777 -15.690 -0.066 4.674 0.558 0.032 H4 56K 17 56K H5 H5 H 0 1 N N N 6.114 -15.484 1.246 3.293 -2.772 -0.100 H5 56K 18 56K H6 H6 H 0 1 N N N 5.069 -14.254 0.998 4.700 -1.855 -0.057 H6 56K 19 56K H7 H7 H 0 1 N N N 3.931 -12.202 -3.609 -1.106 2.400 -0.109 H7 56K 20 56K H8 H8 H 0 1 N N N 4.156 -13.601 -8.622 -4.566 -1.642 0.054 H8 56K 21 56K H9 H9 H 0 1 N N N 5.772 -14.361 -8.424 -3.339 -2.629 -0.778 H9 56K 22 56K H10 H10 H 0 1 N N N 4.284 -15.343 -8.204 -3.356 -2.543 1.000 H10 56K 23 # 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 56K C13 C10 SING N N 1 56K C10 S11 SING Y N 2 56K C10 N9 DOUB Y N 3 56K S11 C12 SING Y N 4 56K N9 C8 SING Y N 5 56K C12 C8 DOUB Y N 6 56K C8 C3 SING N N 7 56K C2 C3 DOUB Y N 8 56K C2 C1 SING Y N 9 56K C3 C4 SING Y N 10 56K C1 C6 DOUB Y N 11 56K C4 C5 DOUB Y N 12 56K C6 C5 SING Y N 13 56K C5 N7 SING N N 14 56K C1 H1 SING N N 15 56K C2 H2 SING N N 16 56K C4 H3 SING N N 17 56K C6 H4 SING N N 18 56K N7 H5 SING N N 19 56K N7 H6 SING N N 20 56K C12 H7 SING N N 21 56K C13 H8 SING N N 22 56K C13 H9 SING N N 23 56K C13 H10 SING N N 24 # 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 56K SMILES ACDLabs 12.01 "c1cc(cc(c1)c2csc(n2)C)N" 56K InChI InChI 1.03 "InChI=1S/C10H10N2S/c1-7-12-10(6-13-7)8-3-2-4-9(11)5-8/h2-6H,11H2,1H3" 56K InChIKey InChI 1.03 CPHZPWZSSBCSAH-UHFFFAOYSA-N 56K SMILES_CANONICAL CACTVS 3.385 "Cc1scc(n1)c2cccc(N)c2" 56K SMILES CACTVS 3.385 "Cc1scc(n1)c2cccc(N)c2" 56K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1nc(cs1)c2cccc(c2)N" 56K SMILES "OpenEye OEToolkits" 1.9.2 "Cc1nc(cs1)c2cccc(c2)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 56K "SYSTEMATIC NAME" ACDLabs 12.01 "3-(2-methyl-1,3-thiazol-4-yl)aniline" 56K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(2-methyl-1,3-thiazol-4-yl)aniline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 56K "Create component" 2015-08-05 PDBJ 56K "Initial release" 2016-08-03 RCSB #