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                    2009-01-07 
_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 InChI            InChI                1.02b "InChI=1/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/f/h12,14H" 
143 InChIKey         InChI                1.02b BKLXHXYNMPKLBR-DPPDRKKDDQ                                                                                                            
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"                                                                                                   
# 
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" 
# 
