data_5CS # _chem_comp.id 5CS _chem_comp.name "2-AMINO-3-(CYSTEIN-S-YL)-ISOXAZOLIDIN-5-YL-ACETIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H15 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 265.287 _chem_comp.one_letter_code C _chem_comp.three_letter_code 5CS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1OX5 _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 5CS N N N 0 1 N N N 68.387 89.778 5.381 -2.119 3.671 3.207 N 5CS 1 5CS CA CA C 0 1 N N R 67.918 88.753 4.432 -1.330 3.511 2.011 CA 5CS 2 5CS CB CB C 0 1 N N N 67.318 87.611 5.260 -1.158 2.038 1.632 CB 5CS 3 5CS SG SG S 0 1 N N N 66.281 86.343 4.563 -2.694 1.235 1.113 SG 5CS 4 5CS C C C 0 1 N N N 66.962 89.359 3.399 -1.867 4.346 0.861 C 5CS 5 5CS O O O 0 1 N N N 67.410 90.097 2.524 -2.909 4.987 0.914 O 5CS 6 5CS CI CI C 0 1 N N S 65.860 84.798 -0.148 -0.446 -1.985 -2.207 CI 5CS 7 5CS NI NI N 0 1 N N N 64.539 85.439 -0.281 0.958 -1.527 -2.298 NI 5CS 8 5CS CJ CJ C 0 1 N N N 65.865 83.436 -0.835 -1.249 -1.179 -3.197 CJ 5CS 9 5CS OJ1 OJ1 O 0 1 N N N 66.820 83.276 -1.619 -2.534 -1.616 -3.234 OJ1 5CS 10 5CS OJ2 OJ2 O 0 1 N N N 64.997 82.564 -0.568 -0.829 -0.266 -3.895 OJ2 5CS 11 5CS CF CF C 0 1 N N R 66.506 84.900 1.219 -0.945 -1.794 -0.787 CF 5CS 12 5CS OF OF O 0 1 N N N 66.533 83.828 2.089 -2.298 -2.248 -0.681 OF 5CS 13 5CS NX NX N 0 1 N N N 66.789 84.306 3.442 -3.031 -1.308 0.172 NX 5CS 14 5CS CD CD C 0 1 N N R 67.243 85.631 3.246 -2.026 -0.401 0.726 CD 5CS 15 5CS CE CE C 0 1 N N N 66.962 86.186 1.851 -0.976 -0.346 -0.355 CE 5CS 16 5CS OXT OXT O 0 1 N Y N ? ? ? -1.085 4.301 -0.244 OXT 5CS 17 5CS H H H 0 1 N N N 68.786 90.537 4.830 -1.687 3.513 4.102 H 5CS 18 5CS H2 HN2 H 0 1 N Y N 69.031 89.410 6.080 -3.119 3.735 3.126 H2 5CS 19 5CS HA HA H 0 1 N N N 68.753 88.338 3.820 -0.346 3.929 2.257 HA 5CS 20 5CS HB2 1HB H 0 1 N N N 68.160 87.101 5.782 -0.771 1.476 2.488 HB2 5CS 21 5CS HB3 2HB H 0 1 N N N 66.756 88.072 6.105 -0.438 1.935 0.813 HB3 5CS 22 5CS HI HI H 0 1 N N N 66.594 85.413 -0.717 -0.475 -3.040 -2.503 HI 5CS 23 5CS HN1 1HN H 0 1 N N N 64.535 86.349 0.178 1.662 -2.198 -2.128 HN1 5CS 24 5CS HN2A 2HN H 0 0 N N N 63.789 84.838 0.062 1.112 -0.551 -2.320 HN2A 5CS 25 5CS HJ1 HJ1 H 0 1 N N N 66.823 82.427 -2.046 -3.073 -1.113 -3.882 HJ1 5CS 26 5CS HF HF H 0 1 N N N 67.142 84.828 0.306 -0.337 -2.395 -0.101 HF 5CS 27 5CS HX HX H 0 1 N N N 67.422 83.718 3.984 -3.368 -1.930 0.906 HX 5CS 28 5CS HD HD H 0 1 N N N 68.342 85.813 3.282 -1.607 -0.830 1.644 HD 5CS 29 5CS HE3 1HE H 0 1 N N N 67.795 86.728 1.346 0.000 0.001 -0.001 HE3 5CS 30 5CS HE2 2HE H 0 1 N N N 66.266 87.055 1.784 -1.288 0.294 -1.192 HE2 5CS 31 5CS HXT HXT H 0 1 N Y N -0.592 0.375 -0.640 -1.455 4.837 -0.977 HXT 5CS 32 # 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 5CS N CA SING N N 1 5CS N H SING N N 2 5CS N H2 SING N N 3 5CS CA CB SING N N 4 5CS CA C SING N N 5 5CS CA HA SING N N 6 5CS CB SG SING N N 7 5CS CB HB2 SING N N 8 5CS CB HB3 SING N N 9 5CS SG CD SING N N 10 5CS C O DOUB N N 11 5CS C OXT SING N N 12 5CS CI NI SING N N 13 5CS CI CJ SING N N 14 5CS CI CF SING N N 15 5CS CI HI SING N N 16 5CS NI HN1 SING N N 17 5CS NI HN2A SING N N 18 5CS CJ OJ1 SING N N 19 5CS CJ OJ2 DOUB N N 20 5CS OJ1 HJ1 SING N N 21 5CS CF OF SING N N 22 5CS CF CE SING N N 23 5CS CF HF SING N N 24 5CS OF NX SING N N 25 5CS NX CD SING N N 26 5CS NX HX SING N N 27 5CS CD CE SING N N 28 5CS CD HD SING N N 29 5CS CE HE3 SING N N 30 5CS CE HE2 SING N N 31 5CS OXT HXT SING N N 32 # 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 5CS SMILES ACDLabs 10.04 "O=C(O)C(N)C1ONC(SCC(N)C(=O)O)C1" 5CS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS[C@@H]1C[C@@H](ON1)[C@H](N)C(O)=O)C(O)=O" 5CS SMILES CACTVS 3.341 "N[CH](CS[CH]1C[CH](ON1)[CH](N)C(O)=O)C(O)=O" 5CS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C(ON[C@@H]1SC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N" 5CS SMILES "OpenEye OEToolkits" 1.5.0 "C1C(ONC1SCC(C(=O)O)N)C(C(=O)O)N" 5CS InChI InChI 1.03 "InChI=1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4+,5+,6-/m0/s1" 5CS InChIKey InChI 1.03 YLODKYYPRFTBNK-KCDKBNATSA-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 5CS "SYSTEMATIC NAME" ACDLabs 10.04 "S-{(3R,5R)-5-[(S)-amino(carboxy)methyl]isoxazolidin-3-yl}-L-cysteine" 5CS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[[(3R)-5-[(1S)-1-amino-2-hydroxy-2-oxo-ethyl]-1,2-oxazolidin-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 5CS "Create component" 2003-04-10 RCSB 5CS "Modify descriptor" 2011-06-04 RCSB #