data_KXV
# 
_chem_comp.id                                    KXV 
_chem_comp.name                                  
;{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ac
etic acid
;
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C15 H17 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CHROMOPHORE (CYS-TYR-GLY)-3-OMeY" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-01-23 
_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                        351.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KXV 
_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        6NQS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
KXV N1   N    N 0 1 N N N Y Y N 37.031 -3.563 19.398 -1.818 2.348  1.533  N    KXV 1  
KXV SG1  SG1  S 0 1 N N N N N N 40.155 -3.502 19.571 -3.879 3.333  -0.502 SG1  KXV 2  
KXV CB1  CB1  C 0 1 N N N N N N 39.079 -3.203 18.146 -2.836 1.856  -0.639 CB1  KXV 3  
KXV CA1  CA1  C 0 1 N N R Y N N 37.797 -2.569 18.668 -2.525 1.319  0.760  CA1  KXV 4  
KXV C1   C1   C 0 1 N N N Y N N 36.992 -2.070 17.476 -1.658 0.091  0.646  C1   KXV 5  
KXV N2   N2   N 0 1 N N N Y N N 37.294 -2.250 16.175 -0.366 0.116  0.544  N2   KXV 6  
KXV N3   N3   N 0 1 N N N Y N N 35.866 -1.353 17.559 -2.132 -1.190 0.642  N3   KXV 7  
KXV C2   C2   C 0 1 N N N Y N N 35.471 -1.109 16.333 -1.082 -2.033 0.526  C2   KXV 8  
KXV O2   O2   O 0 1 N N N Y N N 34.504 -0.516 16.015 -1.112 -3.250 0.487  O2   KXV 9  
KXV CA2  CA2  C 0 1 N N N Y N N 36.348 -1.669 15.464 0.106  -1.165 0.466  CA2  KXV 10 
KXV CA3  CA3  C 0 1 N N N Y N N 35.191 -0.943 18.775 -3.540 -1.583 0.746  CA3  KXV 11 
KXV CB2  CB2  C 0 1 N N N N N N 36.209 -1.566 14.154 1.421  -1.561 0.348  CB2  KXV 12 
KXV CG2  CG2  C 0 1 Y N N N N N 36.863 -2.426 13.068 2.476  -0.559 0.182  CG2  KXV 13 
KXV CD1  CD1  C 0 1 Y N N N N N 36.281 -2.439 11.807 3.795  -0.961 -0.069 CD1  KXV 14 
KXV CD2  CD2  C 0 1 Y N N N N N 38.009 -3.167 13.303 2.169  0.807  0.268  CD2  KXV 15 
KXV CE1  CE1  C 0 1 Y N N N N N 36.828 -3.189 10.781 4.783  -0.011 -0.230 CE1  KXV 16 
KXV CE2  CE2  C 0 1 Y N N N N N 38.556 -3.911 12.276 3.163  1.746  0.111  CE2  KXV 17 
KXV CZ   CZ   C 0 1 Y N N N N N 37.971 -3.921 11.019 4.469  1.345  -0.143 CZ   KXV 18 
KXV OH   OH   O 0 1 N N N N N N 38.544 -4.676 9.990  5.444  2.277  -0.302 OH   KXV 19 
KXV C3   C    C 0 1 N N N Y N Y 34.918 0.562  18.739 -4.140 -1.670 -0.634 C    KXV 20 
KXV O3   O    O 0 1 N N N Y N Y 34.227 1.081  19.654 -3.462 -1.428 -1.604 O    KXV 21 
KXV CF   CF   C 0 1 N N N N N N 35.438 -4.335 9.324  6.314  -1.803 -0.555 CF   KXV 22 
KXV O4   O4   O 0 1 N N N N N N 36.247 -3.188 9.533  6.063  -0.398 -0.479 O4   KXV 23 
KXV H    HN1  H 0 1 N N N Y Y N 37.564 -3.887 20.180 -1.658 2.042  2.481  HN1  KXV 24 
KXV H2   HN2  H 0 1 N Y N Y Y N 36.178 -3.154 19.723 -0.951 2.605  1.086  HN2  KXV 25 
KXV HG1  HG1  H 0 1 N N N N N N 41.201 -4.036 19.013 -4.069 3.690  -1.785 HG1  KXV 26 
KXV HB11 HB11 H 0 0 N N N N N N 38.850 -4.153 17.642 -3.360 1.092  -1.213 HB11 KXV 27 
KXV HB12 HB12 H 0 0 N N N N N N 39.574 -2.522 17.438 -1.905 2.114  -1.144 HB12 KXV 28 
KXV HA1  HA1  H 0 1 N N N Y N N 38.048 -1.721 19.322 -3.456 1.060  1.265  HA1  KXV 29 
KXV HA31 HA31 H 0 0 N N N Y N N 34.237 -1.484 18.863 -3.611 -2.555 1.234  HA31 KXV 30 
KXV HA32 HA32 H 0 0 N N N Y N N 35.827 -1.177 19.641 -4.082 -0.841 1.332  HA32 KXV 31 
KXV HB2  HB2  H 0 1 N N N N N N 35.555 -0.780 13.807 1.673  -2.611 0.379  HB2  KXV 32 
KXV HD1  HD1  H 0 1 N N N N N N 35.390 -1.856 11.625 4.037  -2.012 -0.136 HD1  KXV 33 
KXV HD2  HD2  H 0 1 N N N N N N 38.470 -3.163 14.279 1.153  1.121  0.456  HD2  KXV 34 
KXV HE2  HE2  H 0 1 N N N N N N 39.449 -4.491 12.454 2.926  2.797  0.177  HE2  KXV 35 
KXV H1   H1   H 0 1 N N N N N N 39.320 -5.118 10.315 5.566  2.566  -1.217 H1   KXV 36 
KXV OXT  OXT  O 0 1 N Y N Y N Y 35.295 1.144  17.975 -5.429 -2.016 -0.785 OXT  KXV 37 
KXV H5   H2   H 0 1 N N N N N N 34.995 -4.293 8.318  6.045  -2.271 0.392  H2   KXV 38 
KXV H3   H3   H 0 1 N N N N N N 36.056 -5.241 9.415  5.716  -2.235 -1.357 H3   KXV 39 
KXV H4   H4   H 0 1 N N N N N N 34.636 -4.360 10.077 7.371  -1.973 -0.757 H4   KXV 40 
KXV HXT  HXT  H 0 1 N Y N Y N Y 35.033 2.048  18.106 -5.769 -2.058 -1.689 HXT  KXV 41 
# 
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 
KXV CF  O4   SING N N 1  
KXV O4  CE1  SING N N 2  
KXV OH  CZ   SING N N 3  
KXV CE1 CZ   DOUB Y N 4  
KXV CE1 CD1  SING Y N 5  
KXV CZ  CE2  SING Y N 6  
KXV CD1 CG2  DOUB Y N 7  
KXV CE2 CD2  DOUB Y N 8  
KXV CG2 CD2  SING Y N 9  
KXV CG2 CB2  SING N N 10 
KXV CB2 CA2  DOUB N Z 11 
KXV CA2 N2   SING N N 12 
KXV CA2 C2   SING N N 13 
KXV O2  C2   DOUB N N 14 
KXV N2  C1   DOUB N N 15 
KXV C2  N3   SING N N 16 
KXV C1  N3   SING N N 17 
KXV C1  CA1  SING N N 18 
KXV N3  CA3  SING N N 19 
KXV CB1 CA1  SING N N 20 
KXV CB1 SG1  SING N N 21 
KXV CA1 N1   SING N N 22 
KXV C3  CA3  SING N N 23 
KXV C3  O3   DOUB N N 24 
KXV N1  H    SING N N 25 
KXV N1  H2   SING N N 26 
KXV SG1 HG1  SING N N 27 
KXV CB1 HB11 SING N N 28 
KXV CB1 HB12 SING N N 29 
KXV CA1 HA1  SING N N 30 
KXV CA3 HA31 SING N N 31 
KXV CA3 HA32 SING N N 32 
KXV CB2 HB2  SING N N 33 
KXV CD1 HD1  SING N N 34 
KXV CD2 HD2  SING N N 35 
KXV CE2 HE2  SING N N 36 
KXV OH  H1   SING N N 37 
KXV C3  OXT  SING N N 38 
KXV CF  H5   SING N N 39 
KXV CF  H3   SING N N 40 
KXV CF  H4   SING N N 41 
KXV OXT HXT  SING N N 42 
# 
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 
KXV SMILES           ACDLabs              12.01 "NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2ccc(c(c2)OC)O"                                                                                              
KXV InChI            InChI                1.03  "InChI=1S/C15H17N3O5S/c1-23-12-5-8(2-3-11(12)19)4-10-15(22)18(6-13(20)21)14(17-10)9(16)7-24/h2-5,9,19,24H,6-7,16H2,1H3,(H,20,21)/b10-4-/t9-/m0/s1" 
KXV InChIKey         InChI                1.03  FYVOFWNKVHJCRZ-SGRPLGENSA-N                                                                                                                        
KXV SMILES_CANONICAL CACTVS               3.385 "COc1cc(ccc1O)\C=C2/N=C([C@@H](N)CS)N(CC(O)=O)C2=O"                                                                                                
KXV SMILES           CACTVS               3.385 "COc1cc(ccc1O)C=C2N=C([CH](N)CS)N(CC(O)=O)C2=O"                                                                                                    
KXV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O"                                                                                              
KXV SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O"                                                                                                     
# 
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 
KXV "SYSTEMATIC NAME" ACDLabs              12.01 "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid"          
KXV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-4-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic 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 
KXV "Create component" 2019-01-23 RCSB 
KXV "Initial release"  2019-06-12 RCSB 
KXV "Modify synonyms"  2020-06-05 PDBE 
KXV "Modify backbone"  2023-11-03 PDBE 
KXV "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      KXV 
_pdbx_chem_comp_synonyms.name         "CHROMOPHORE (CYS-TYR-GLY)-3-OMeY" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            KXV 
_pdbx_chem_comp_pcm.modified_residue_id                "CYS, TYR, GLY" 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Chromophore/chromophore-like 
_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      ? 
# 
