data_ICY
# 
_chem_comp.id                                    ICY 
_chem_comp.name                                  "S-(2-iodobenzyl)-L-cysteine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H12 I 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                     2011-02-16 
_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                        337.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ICY 
_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        1GUL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              N 
# 
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 
ICY C   C   C 0 1 N N N N N N 17.411 39.895 -20.271 5.050  0.333  0.076  C   ICY 1  
ICY N   N   N 0 1 N N N N N N 16.604 42.120 -19.768 4.050  -1.532 -1.119 N   ICY 2  
ICY O   O   O 0 1 N N N N N N 17.340 40.066 -21.516 5.918  -0.435 0.419  O   ICY 3  
ICY CA  CA  C 0 1 N N R N N N 16.698 40.767 -19.253 3.796  -0.191 -0.576 CA  ICY 4  
ICY CB  CB  C 0 1 N N N N N N 15.336 40.194 -18.771 2.674  -0.264 0.461  CB  ICY 5  
ICY SG  SG  S 0 1 N N N N N N 14.628 41.036 -17.312 1.165  -0.894 -0.324 SG  ICY 6  
ICY I   I   I 0 1 N N N N N N 10.575 40.529 -17.152 -1.858 1.518  -0.040 I   ICY 7  
ICY C0  C0  C 0 1 N N N N N N 13.625 39.747 -16.546 -0.030 -0.909 1.041  C0  ICY 8  
ICY C1  C1  C 0 1 Y N N N N N 13.000 40.388 -15.346 -1.357 -1.417 0.541  C1  ICY 9  
ICY C2  C2  C 0 1 Y N N N N N 11.714 40.936 -15.434 -2.290 -0.531 0.033  C2  ICY 10 
ICY C3  C3  C 0 1 Y N N N N N 11.220 41.557 -14.286 -3.508 -0.998 -0.426 C3  ICY 11 
ICY C4  C4  C 0 1 Y N N N N N 12.008 41.691 -13.134 -3.793 -2.349 -0.378 C4  ICY 12 
ICY C5  C5  C 0 1 Y N N N N N 13.327 41.241 -13.109 -2.861 -3.235 0.130  C5  ICY 13 
ICY C6  C6  C 0 1 Y N N N N N 13.823 40.593 -14.237 -1.641 -2.769 0.584  C6  ICY 14 
ICY OXT OXT O 0 1 N Y N N N N 18.212 38.814 -19.786 5.199  1.651  0.282  OXT ICY 15 
ICY HN  HN  H 0 1 N N N N N N 16.135 42.699 -19.101 4.742  -1.501 -1.852 HN  ICY 16 
ICY HNA HNA H 0 1 N Y N N N N 17.523 42.478 -19.933 4.326  -2.171 -0.388 HNA ICY 17 
ICY HA  HA  H 0 1 N N N N N N 17.303 40.780 -18.335 3.501  0.478  -1.385 HA  ICY 18 
ICY HB  HB  H 0 1 N N N N N N 14.618 40.294 -19.598 2.969  -0.933 1.270  HB  ICY 19 
ICY HBA HBA H 0 1 N N N N N N 15.491 39.137 -18.507 2.486  0.731  0.864  HBA ICY 20 
ICY H0  H0  H 0 1 N N N N N N 12.854 39.385 -17.242 0.333  -1.562 1.835  H0  ICY 21 
ICY H0A H0A H 0 1 N N N N N N 14.248 38.890 -16.252 -0.150 0.102  1.429  H0A ICY 22 
ICY H3  H3  H 0 1 N N N N N N 10.211 41.942 -14.285 -4.237 -0.306 -0.823 H3  ICY 23 
ICY H4  H4  H 0 1 N N N N N N 11.586 42.150 -12.252 -4.745 -2.714 -0.736 H4  ICY 24 
ICY H5  H5  H 0 1 N N N N N N 13.948 41.391 -12.238 -3.084 -4.291 0.169  H5  ICY 25 
ICY H6  H6  H 0 1 N N N N N N 14.846 40.248 -14.254 -0.911 -3.462 0.977  H6  ICY 26 
ICY HXT HXT H 0 1 N Y N N N N 18.599 38.352 -20.520 6.020  1.939  0.703  HXT ICY 27 
# 
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 
ICY C   CA  SING N N 1  
ICY C   OXT SING N N 2  
ICY N   CA  SING N N 3  
ICY N   HN  SING N N 4  
ICY N   HNA SING N N 5  
ICY O   C   DOUB N N 6  
ICY CA  CB  SING N N 7  
ICY CA  HA  SING N N 8  
ICY CB  SG  SING N N 9  
ICY CB  HB  SING N N 10 
ICY CB  HBA SING N N 11 
ICY SG  C0  SING N N 12 
ICY I   C2  SING N N 13 
ICY C0  C1  SING N N 14 
ICY C0  H0  SING N N 15 
ICY C0  H0A SING N N 16 
ICY C1  C6  SING Y N 17 
ICY C2  C1  DOUB Y N 18 
ICY C2  C3  SING Y N 19 
ICY C3  C4  DOUB Y N 20 
ICY C3  H3  SING N N 21 
ICY C4  C5  SING Y N 22 
ICY C4  H4  SING N N 23 
ICY C5  H5  SING N N 24 
ICY C6  C5  DOUB Y N 25 
ICY C6  H6  SING N N 26 
ICY OXT HXT SING N N 27 
# 
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 
ICY SMILES           ACDLabs              12.01 "Ic1ccccc1CSCC(C(=O)O)N"                                                                           
ICY SMILES_CANONICAL CACTVS               3.370 "N[C@@H](CSCc1ccccc1I)C(O)=O"                                                                      
ICY SMILES           CACTVS               3.370 "N[CH](CSCc1ccccc1I)C(O)=O"                                                                        
ICY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)CSC[C@@H](C(=O)O)N)I"                                                                  
ICY SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)CSCC(C(=O)O)N)I"                                                                       
ICY InChI            InChI                1.03  "InChI=1S/C10H12INO2S/c11-8-4-2-1-3-7(8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1" 
ICY InChIKey         InChI                1.03  XHWAHEVCRYZSBB-VIFPVBQESA-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 
ICY "SYSTEMATIC NAME" ACDLabs              12.01 "S-(2-iodobenzyl)-L-cysteine"                                  
ICY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-azanyl-3-[(2-iodophenyl)methylsulfanyl]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 
ICY "Create component"  2011-02-16 RCSB 
ICY "Modify descriptor" 2011-06-04 RCSB 
ICY "Modify PCM"        2024-09-27 PDBE 
# 
