data_22W # _chem_comp.id 22W _chem_comp.name "2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-12 _chem_comp.pdbx_modified_date 2023-11-03 _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 212.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 22W _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 4OZ7 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 22W C C C 0 1 N N N Y N Y -27.414 -18.020 1.929 -3.034 0.386 0.184 C 22W 1 22W N N N 0 1 N N N Y Y N -27.560 -12.822 3.261 1.673 2.099 -0.553 N 22W 2 22W O1 O O 0 1 N N N N N N -29.323 -14.902 1.057 -0.006 -1.214 -0.449 O 22W 3 22W S S S 0 1 N N N Y N Y -25.985 -18.276 2.540 -4.495 0.824 0.479 S 22W 4 22W CA CA C 0 1 N N S Y N N -27.672 -13.105 1.800 1.690 0.640 -0.722 CA 22W 5 22W CB CB C 0 1 N N S N N N -26.389 -12.723 1.054 2.674 0.022 0.274 CB 22W 6 22W NB NB N 0 1 N N N Y N N -27.314 -15.567 1.929 -0.761 0.816 -0.243 NB 22W 7 22W CE CE C 0 1 N N N Y N N -28.045 -14.574 1.604 0.310 0.089 -0.471 CE 22W 8 22W CF CF C 0 1 N N N Y N N -27.926 -16.652 1.686 -1.805 0.017 -0.064 CF 22W 9 22W O26 O26 O 0 1 N N N N N N -30.098 -17.090 0.760 -1.986 -2.336 -0.100 O26 22W 10 22W C83 C83 C 0 1 N N N N N N -29.222 -16.327 1.121 -1.332 -1.313 -0.195 C83 22W 11 22W CD1 CD1 C 0 1 N N N N N N -24.686 -10.900 0.836 5.034 0.060 1.092 CD1 22W 12 22W CG1 CG1 C 0 1 N N N N N N -26.101 -11.235 1.259 4.075 0.581 0.019 CG1 22W 13 22W CG2 CG2 C 0 1 N N N N N N -26.559 -13.015 -0.436 2.691 -1.498 0.098 CG2 22W 14 22W H HN H 0 1 N N N Y Y N -28.411 -13.082 3.718 1.080 2.536 -1.242 HN 22W 15 22W H2 HNA H 0 1 N Y N Y Y N -26.802 -13.349 3.645 1.389 2.352 0.381 HNA 22W 16 22W HA HA H 0 1 N N N Y N N -28.491 -12.493 1.393 2.000 0.395 -1.738 HA 22W 17 22W HB HB H 0 1 N N N N N N -25.549 -13.314 1.448 2.364 0.267 1.290 HB 22W 18 22W HD1 HD1 H 0 1 N N N N N N -24.501 -9.827 0.992 6.033 0.458 0.910 HD1 22W 19 22W HD1A HD1A H 0 0 N N N N N N -23.975 -11.486 1.437 4.689 0.380 2.075 HD1A 22W 20 22W HD1B HD1B H 0 0 N N N N N N -24.554 -11.144 -0.228 5.065 -1.029 1.054 HD1B 22W 21 22W HG1 HG1 H 0 1 N N N N N N -26.807 -10.644 0.657 4.421 0.261 -0.964 HG1 22W 22 22W HG1A HG1A H 0 0 N N N N N N -26.228 -10.986 2.323 4.044 1.670 0.057 HG1A 22W 23 22W HG2 HG2 H 0 1 N N N N N N -25.638 -12.741 -0.971 3.392 -1.938 0.807 HG2 22W 24 22W HG2A HG2A H 0 0 N N N N N N -26.761 -14.087 -0.579 1.692 -1.896 0.279 HG2A 22W 25 22W HG2B HG2B H 0 0 N N N N N N -27.401 -12.428 -0.831 3.001 -1.742 -0.918 HG2B 22W 26 # 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 22W C S DOUB N N 1 22W N H SING N N 2 22W N H2 SING N N 3 22W O1 C83 SING N N 4 22W O1 CE SING N N 5 22W CA N SING N N 6 22W CA HA SING N N 7 22W CB CA SING N N 8 22W CB CG1 SING N N 9 22W CB HB SING N N 10 22W CE CA SING N N 11 22W CE NB DOUB N N 12 22W CF C DOUB N N 13 22W CF NB SING N N 14 22W O26 C83 DOUB N N 15 22W C83 CF SING N N 16 22W CD1 CG1 SING N N 17 22W CD1 HD1 SING N N 18 22W CD1 HD1A SING N N 19 22W CD1 HD1B SING N N 20 22W CG1 HG1 SING N N 21 22W CG1 HG1A SING N N 22 22W CG2 CB SING N N 23 22W CG2 HG2 SING N N 24 22W CG2 HG2A SING N N 25 22W CG2 HG2B SING N N 26 # 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 22W SMILES ACDLabs 12.01 "S=C=C1/N=C(OC1=O)C(N)C(C)CC" 22W InChI InChI 1.03 "InChI=1S/C9H12N2O2S/c1-3-5(2)7(10)8-11-6(4-14)9(12)13-8/h5,7H,3,10H2,1-2H3/t5-,7-/m0/s1" 22W InChIKey InChI 1.03 DSEPZXYWTJIYER-FSPLSTOPSA-N 22W SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)[C@H](N)C1=NC(=C=S)C(=O)O1" 22W SMILES CACTVS 3.370 "CC[CH](C)[CH](N)C1=NC(=C=S)C(=O)O1" 22W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C1=NC(=C=S)C(=O)O1)N" 22W SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C1=NC(=C=S)C(=O)O1)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 22W "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(1S,2S)-1-amino-2-methylbutyl]-4-(thioxomethylidene)-1,3-oxazol-5(4H)-one" 22W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(1S,2S)-1-azanyl-2-methyl-butyl]-4-(sulfanylidenemethylidene)-1,3-oxazol-5-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 22W "Create component" 2014-03-12 RCSB 22W "Initial release" 2015-05-20 RCSB 22W "Modify backbone" 2023-11-03 PDBE #