data_NYB
# 
_chem_comp.id                                    NYB 
_chem_comp.name                                  "N-METHYL-S-[(1R)-1-METHYLPROPYL]-L-CYSTEINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H17 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-07-14 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        191.291 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     NYB 
_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        193D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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 
NYB N    N    N 0 1 N N N Y Y N 2.710 1.222  17.127 1.635  -1.253 0.735  N    NYB 1  
NYB CA   CA   C 0 1 N N R Y N N 1.445 1.960  17.502 1.517  -0.219 -0.303 CA   NYB 2  
NYB CB   CB   C 0 1 N N N N N N 1.153 1.577  19.052 0.257  0.612  -0.054 CB   NYB 3  
NYB SG   SG   S 0 1 N N N N N N 2.006 2.505  20.356 -1.200 -0.468 -0.108 SG   NYB 4  
NYB CD   CD   C 0 1 N N R N N N 1.743 1.408  21.778 -2.570 0.679  0.203  CD   NYB 5  
NYB CE1  CE1  C 0 1 N N N N N N 2.048 2.096  23.111 -2.447 1.247  1.618  CE1  NYB 6  
NYB CE2  CE2  C 0 1 N N N N N N 2.550 0.083  21.724 -3.899 -0.066 0.066  CE2  NYB 7  
NYB CF   CF   C 0 1 N N N N N N 2.077 -0.937 22.796 -4.079 -0.527 -1.381 CF   NYB 8  
NYB CN   CN   C 0 1 N N N N N N 3.982 1.722  17.774 2.435  -2.389 0.258  CN   NYB 9  
NYB C    C    C 0 1 N N N Y N Y 1.564 3.516  17.312 2.727  0.678  -0.257 C    NYB 10 
NYB O    O    O 0 1 N N N Y N Y 1.605 4.236  18.311 3.341  0.813  0.775  O    NYB 11 
NYB OXT  OXT  O 0 1 N Y N Y N Y 1.613 4.032  16.085 3.123  1.327  -1.364 OXT  NYB 12 
NYB H    H    H 0 1 N Y N Y Y N 2.591 0.267  17.400 2.022  -0.870 1.584  H    NYB 13 
NYB HA   HA   H 0 1 N N N Y N N 0.619 1.660  16.841 1.453  -0.693 -1.282 HA   NYB 14 
NYB HN1  HN1  H 0 1 N N N N N N 4.761 1.843  17.007 1.965  -2.819 -0.627 HN1  NYB 15 
NYB HN2  HN2  H 0 1 N N N N N N 3.790 2.691  18.258 3.439  -2.046 0.004  HN2  NYB 16 
NYB HN3  HN3  H 0 1 N N N N N N 4.320 0.995  18.528 2.497  -3.145 1.041  HN3  NYB 17 
NYB HB1  HB1  H 0 1 N N N N N N 0.076 1.730  19.214 0.322  1.085  0.926  HB1  NYB 18 
NYB HB2  HB2  H 0 1 N Y N N N N 1.534 0.550  19.155 0.169  1.378  -0.823 HB2  NYB 19 
NYB HD   HD   H 0 1 N N N N N N 0.673 1.160  21.713 -2.533 1.493  -0.520 HD   NYB 20 
NYB HE11 HE11 H 0 0 N N N N N N 2.121 1.340  23.906 -2.484 0.433  2.342  HE11 NYB 21 
NYB HE12 HE12 H 0 0 N N N N N N 3.001 2.639  23.033 -1.500 1.778  1.716  HE12 NYB 22 
NYB HE13 HE13 H 0 0 N N N N N N 1.241 2.803  23.351 -3.271 1.937  1.806  HE13 NYB 23 
NYB HE21 HE21 H 0 0 N N N N N N 2.417 -0.368 20.729 -3.900 -0.933 0.727  HE21 NYB 24 
NYB HE22 HE22 H 0 0 N N N N N N 3.605 0.320  21.924 -4.718 0.599  0.340  HE22 NYB 25 
NYB HF1  HF1  H 0 1 N N N N N N 1.965 -1.929 22.335 -4.078 0.340  -2.042 HF1  NYB 26 
NYB HF2  HF2  H 0 1 N N N N N N 2.821 -0.990 23.604 -3.260 -1.193 -1.655 HF2  NYB 27 
NYB HF3  HF3  H 0 1 N N N N N N 1.110 -0.613 23.208 -5.026 -1.058 -1.479 HF3  NYB 28 
NYB HXT  HXT  H 0 1 N Y N Y N Y 1.680 4.978  16.141 3.905  1.891  -1.286 HXT  NYB 29 
# 
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 
NYB N   CA   SING N N 1  
NYB N   CN   SING N N 2  
NYB CA  CB   SING N N 3  
NYB CA  C    SING N N 4  
NYB CB  SG   SING N N 5  
NYB SG  CD   SING N N 6  
NYB CD  CE1  SING N N 7  
NYB CD  CE2  SING N N 8  
NYB CE2 CF   SING N N 9  
NYB C   O    DOUB N N 10 
NYB C   OXT  SING N N 11 
NYB N   H    SING N N 12 
NYB CA  HA   SING N N 13 
NYB CN  HN1  SING N N 14 
NYB CN  HN2  SING N N 15 
NYB CN  HN3  SING N N 16 
NYB CB  HB1  SING N N 17 
NYB CB  HB2  SING N N 18 
NYB CD  HD   SING N N 19 
NYB CE1 HE11 SING N N 20 
NYB CE1 HE12 SING N N 21 
NYB CE1 HE13 SING N N 22 
NYB CE2 HE21 SING N N 23 
NYB CE2 HE22 SING N N 24 
NYB CF  HF1  SING N N 25 
NYB CF  HF2  SING N N 26 
NYB CF  HF3  SING N N 27 
NYB OXT HXT  SING N N 28 
# 
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 
NYB SMILES           ACDLabs              10.04 "O=C(O)C(NC)CSC(CC)C"                                                                       
NYB SMILES_CANONICAL CACTVS               3.352 "CC[C@@H](C)SC[C@H](NC)C(O)=O"                                                              
NYB SMILES           CACTVS               3.352 "CC[CH](C)SC[CH](NC)C(O)=O"                                                                 
NYB SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC[C@@H](C)SC[C@@H](C(=O)O)NC"                                                             
NYB SMILES           "OpenEye OEToolkits" 1.6.1 "CCC(C)SCC(C(=O)O)NC"                                                                       
NYB InChI            InChI                1.03  "InChI=1S/C8H17NO2S/c1-4-6(2)12-5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7+/m1/s1" 
NYB InChIKey         InChI                1.03  UXCFOODULRZHMV-RQJHMYQMSA-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 
NYB "SYSTEMATIC NAME" ACDLabs              10.04 "N-methyl-S-[(1R)-1-methylpropyl]-L-cysteine"                   
NYB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-3-[(2R)-butan-2-yl]sulfanyl-2-methylamino-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 
NYB "Create component"       2010-07-14 EBI  
NYB "Modify descriptor"      2011-06-04 RCSB 
NYB "Modify one letter code" 2019-10-07 PDBE 
NYB "Modify backbone"        2023-11-03 PDBE 
NYB "Modify PCM"             2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            NYB 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
