data_143 # _chem_comp.id 143 _chem_comp.name "S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms "2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZOL-3-YLSULFANYL]-PROPIONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-09-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 263.271 _chem_comp.one_letter_code C _chem_comp.three_letter_code 143 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1JVN _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 143 N N N 0 1 N N N 85.706 33.741 25.272 1.656 0.286 4.073 N 143 1 143 CA CA C 0 1 N N R 86.450 32.542 25.697 0.250 0.495 3.700 CA 143 2 143 CB CB C 0 1 N N N 86.500 31.540 24.502 -0.077 -0.341 2.462 CB 143 3 143 SG SG S 0 1 N N N 87.425 29.967 24.624 0.994 0.163 1.089 SG 143 4 143 C C C 0 1 N N N 87.858 32.939 26.157 -0.639 0.075 4.841 C 143 5 143 O O O 0 1 N N N 88.033 33.656 27.137 -0.287 -0.804 5.591 O 143 6 143 CI CI C 0 1 N N S 90.094 27.946 28.437 0.629 0.443 -3.684 CI 143 7 143 NI NI N 0 1 N N N 91.391 28.318 27.897 0.559 1.909 -3.756 NI 143 8 143 CJ CJ C 0 1 N N N 90.095 26.495 28.903 -0.351 -0.154 -4.658 CJ 143 9 143 OJ1 OJ1 O 0 1 N N N 89.672 26.229 30.050 -0.096 -1.345 -5.222 OJ1 143 10 143 OJ2 OJ2 O 0 1 N N N 90.473 25.605 28.102 -1.368 0.438 -4.932 OJ2 143 11 143 CF CF C 0 1 N N N 88.900 28.424 27.643 0.289 -0.007 -2.287 CF 143 12 143 OF OF O 0 1 N N N 88.309 27.379 26.908 -0.895 0.245 -1.680 OF 143 13 143 NX NX N 0 1 N N N 87.428 27.854 25.859 -1.020 -0.677 -0.537 NX 143 14 143 CD CD C 0 1 N N R 87.225 29.264 26.243 0.400 -0.960 -0.204 CD 143 15 143 CE CE C 0 1 N N N 88.232 29.728 27.258 1.112 -0.694 -1.517 CE 143 16 143 OXT OXT O 0 1 N Y N 88.903 32.464 25.381 -1.825 0.678 5.024 OXT 143 17 143 H H H 0 1 N N N 85.673 34.396 26.053 1.761 -0.698 4.267 H 143 18 143 H2 HN2 H 0 1 N Y N 84.779 33.518 24.909 2.206 0.480 3.250 H2 143 19 143 HA HA H 0 1 N N N 85.941 32.050 26.558 0.086 1.550 3.480 HA 143 20 143 HB2 1HB H 0 1 N N N 85.451 31.301 24.207 0.086 -1.396 2.682 HB2 143 21 143 HB3 2HB H 0 1 N N N 86.870 32.089 23.605 -1.120 -0.186 2.185 HB3 143 22 143 HI HI H 0 1 N N N 89.932 28.542 29.365 1.638 0.115 -3.936 HI 143 23 143 HI1 1HI H 0 1 N N N 91.390 29.289 27.585 -0.385 2.166 -3.516 HI1 143 24 143 HI2 2HI H 0 1 N N N 91.685 27.684 27.154 1.152 2.264 -3.020 HI2 143 25 143 HJ1 HJ1 H 0 1 N N N 89.672 25.324 30.340 -0.726 -1.729 -5.847 HJ1 143 26 143 HX HX H 0 1 N N N 86.572 27.312 25.735 -1.396 -0.139 0.229 HX 143 27 143 HD HD H 0 1 N N N 86.270 29.524 26.757 0.526 -1.999 0.100 HD 143 28 143 HE HE H 0 1 N N N 88.428 30.750 27.622 2.112 -1.008 -1.776 HE 143 29 143 HXT HXT H 0 1 N Y N 89.775 32.709 25.666 -2.396 0.409 5.756 HXT 143 30 # # 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 143 N CA SING N N 1 143 N H SING N N 2 143 N H2 SING N N 3 143 CA CB SING N N 4 143 CA C SING N N 5 143 CA HA SING N N 6 143 CB SG SING N N 7 143 CB HB2 SING N N 8 143 CB HB3 SING N N 9 143 SG CD SING N N 10 143 C O DOUB N N 11 143 C OXT SING N N 12 143 CI NI SING N N 13 143 CI CJ SING N N 14 143 CI CF SING N N 15 143 CI HI SING N N 16 143 NI HI1 SING N N 17 143 NI HI2 SING N N 18 143 CJ OJ1 SING N N 19 143 CJ OJ2 DOUB N N 20 143 OJ1 HJ1 SING N N 21 143 CF OF SING N N 22 143 CF CE DOUB N N 23 143 OF NX SING N N 24 143 NX CD SING N N 25 143 NX HX SING N N 26 143 CD CE SING N N 27 143 CD HD SING N N 28 143 CE HE SING N N 29 143 OXT HXT SING N N 30 # # 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 143 SMILES ACDLabs 10.04 "O=C(O)C(C=1ONC(SCC(N)C(=O)O)C=1)N" 143 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS[C@H]1NOC(=C1)[C@H](N)C(O)=O)C(O)=O" 143 SMILES CACTVS 3.341 "N[CH](CS[CH]1NOC(=C1)[CH](N)C(O)=O)C(O)=O" 143 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(ON[C@@H]1SC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N" 143 SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(ONC1SCC(C(=O)O)N)C(C(=O)O)N" 143 InChI InChI 1.03 "InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5+,6-/m0/s1" 143 InChIKey InChI 1.03 BKLXHXYNMPKLBR-LFRDXLMFSA-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 143 "SYSTEMATIC NAME" ACDLabs 10.04 "S-{(3R)-5-[(S)-amino(carboxy)methyl]-2,3-dihydroisoxazol-3-yl}-L-cysteine" 143 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[[(3R)-5-[(1S)-1-amino-2-hydroxy-2-oxo-ethyl]-2,3-dihydro-1,2-oxazol-3-yl]sulfanyl]propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 143 "Create component" 2001-09-05 RCSB 143 "Modify descriptor" 2011-06-04 RCSB 143 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 143 _pdbx_chem_comp_synonyms.name "2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZOL-3-YLSULFANYL]-PROPIONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##