data_CH6 # _chem_comp.id CH6 _chem_comp.name "{(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C16 H19 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id "MET, TYR, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (MET-TYR-GLY)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-30 _chem_comp.pdbx_modified_date 2023-11-03 _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 349.405 _chem_comp.one_letter_code MYG _chem_comp.three_letter_code CH6 _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 1XA9 _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.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 CH6 N1 N1 N 0 1 N N N Y Y N 39.940 60.381 12.245 -0.818 1.468 2.026 N1 CH6 1 CH6 CE CE C 0 1 N N N N N N 43.072 60.741 7.716 -5.264 3.981 -0.202 CE CH6 2 CH6 SD SD S 0 1 N N N N N N 41.919 59.411 8.096 -4.018 2.898 -0.955 SD CH6 3 CH6 CG1 CG1 C 0 1 N N N N N N 41.155 60.102 9.574 -3.252 2.097 0.480 CG1 CH6 4 CH6 CB1 CB1 C 0 1 N N N N N N 40.218 59.119 10.254 -2.161 1.135 0.005 CB1 CH6 5 CH6 CA1 CA1 C 0 1 N N S Y N N 39.124 59.930 10.970 -1.515 0.459 1.216 CA1 CH6 6 CH6 C1 C1 C 0 1 N N N Y N N 37.750 59.494 11.357 -0.527 -0.577 0.745 C1 CH6 7 CH6 N2 N2 N 0 1 N N N Y N N 37.282 58.262 11.205 0.706 -0.323 0.433 N2 CH6 8 CH6 OH OH O 0 1 N N N N N N 36.074 51.999 10.244 6.137 2.716 -0.159 OH CH6 9 CH6 CD2 CD2 C 0 1 Y N N N N N 34.301 54.846 11.553 3.071 0.783 0.028 CD2 CH6 10 CH6 CE2 CE2 C 0 1 Y N N N N N 34.539 53.575 11.142 3.937 1.845 0.077 CE2 CH6 11 CH6 CZ CZ C 0 1 Y N N N N N 35.814 53.170 10.579 5.286 1.660 -0.209 CZ CH6 12 CH6 CE1 CE1 C 0 1 Y N N N N N 36.810 54.239 10.458 5.765 0.398 -0.544 CE1 CH6 13 CH6 CD1 CD1 C 0 1 Y N N N N N 36.548 55.508 10.867 4.909 -0.672 -0.596 CD1 CH6 14 CH6 CG2 CG2 C 0 1 Y N N N N N 35.293 55.871 11.454 3.549 -0.493 -0.305 CG2 CH6 15 CH6 CB2 CB2 C 0 1 N N N N N N 35.113 57.194 11.828 2.630 -1.632 -0.359 CB2 CH6 16 CH6 CA2 CA2 C 0 1 N N N Y N N 35.983 58.246 11.735 1.322 -1.481 0.048 CA2 CH6 17 CH6 C2 C2 C 0 1 N N N Y N N 35.617 59.620 12.174 0.298 -2.535 0.158 C2 CH6 18 CH6 O2 O2 O 0 1 N N N Y N N 34.562 60.064 12.632 0.428 -3.720 -0.090 O2 CH6 19 CH6 N3 N3 N 0 1 N N N Y N N 36.782 60.404 11.885 -0.813 -1.905 0.599 N3 CH6 20 CH6 CA3 CA3 C 0 1 N N N Y N N 37.065 61.715 12.314 -2.106 -2.538 0.870 CA3 CH6 21 CH6 C3 C3 C 0 1 N N N Y N Y 36.407 62.864 11.588 -2.946 -2.521 -0.382 C3 CH6 22 CH6 O3 O3 O 0 1 N N N Y N Y 36.171 63.910 12.177 -2.509 -2.031 -1.396 O3 CH6 23 CH6 OXT OXT O 0 1 N Y N Y N Y 36.161 62.704 10.312 -4.179 -3.051 -0.370 OXT CH6 24 CH6 H HN11 H 0 0 N N N Y Y N 40.906 60.476 12.006 -0.437 1.057 2.865 HN11 CH6 25 CH6 H2 HN12 H 0 0 N Y N Y Y N 39.589 61.259 12.572 -0.098 1.928 1.489 HN12 CH6 26 CH6 HE1A HE1A H 0 0 N N N N N N 43.307 61.297 8.636 -5.796 4.522 -0.984 HE1A CH6 27 CH6 HE2A HE2A H 0 0 N N N N N N 43.997 60.316 7.298 -5.971 3.379 0.369 HE2A CH6 28 CH6 HE3 HE3 H 0 1 N N N N N N 42.617 61.422 6.982 -4.773 4.692 0.462 HE3 CH6 29 CH6 HG11 HG11 H 0 0 N N N N N N 41.950 60.374 10.283 -2.811 2.855 1.127 HG11 CH6 30 CH6 HG12 HG12 H 0 0 N N N N N N 40.562 60.977 9.270 -4.009 1.542 1.034 HG12 CH6 31 CH6 HB11 HB11 H 0 0 N N N N N N 39.764 58.452 9.506 -2.602 0.377 -0.642 HB11 CH6 32 CH6 HB12 HB12 H 0 0 N N N N N N 40.770 58.500 10.976 -1.404 1.690 -0.549 HB12 CH6 33 CH6 HA1 HA1 H 0 1 N N N Y N N 38.731 60.612 10.202 -2.285 -0.021 1.819 HA1 CH6 34 CH6 HOH HOH H 0 1 N N N N N N 36.140 51.947 9.298 6.542 2.854 0.708 HOH CH6 35 CH6 HD2 HD2 H 0 1 N N N N N N 33.334 55.091 11.967 2.024 0.927 0.250 HD2 CH6 36 CH6 HE2 HE2 H 0 1 N N N N N N 33.753 52.840 11.237 3.570 2.827 0.337 HE2 CH6 37 CH6 HE1 HE1 H 0 1 N N N N N N 37.777 54.012 10.033 6.813 0.261 -0.765 HE1 CH6 38 CH6 HD1 HD1 H 0 1 N N N N N N 37.308 56.265 10.746 5.282 -1.651 -0.858 HD1 CH6 39 CH6 HB2 HB2 H 0 1 N N N N N N 34.148 57.428 12.254 2.977 -2.590 -0.717 HB2 CH6 40 CH6 HA31 HA31 H 0 0 N N N Y N N 38.151 61.854 12.205 -1.947 -3.568 1.187 HA31 CH6 41 CH6 HA32 HA32 H 0 0 N N N Y N N 36.660 61.765 13.336 -2.621 -1.990 1.660 HA32 CH6 42 CH6 HXT HXT H 0 1 N Y N Y N Y 35.789 63.503 9.958 -4.680 -3.017 -1.196 HXT CH6 43 # 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 CH6 CE SD SING N N 1 CH6 SD CG1 SING N N 2 CH6 CG1 CB1 SING N N 3 CH6 OH CZ SING N N 4 CH6 CB1 CA1 SING N N 5 CH6 OXT C3 SING N N 6 CH6 CE1 CZ DOUB Y N 7 CH6 CE1 CD1 SING Y N 8 CH6 CZ CE2 SING Y N 9 CH6 CD1 CG2 DOUB Y N 10 CH6 CA1 C1 SING N N 11 CH6 CA1 N1 SING N N 12 CH6 CE2 CD2 DOUB Y N 13 CH6 N2 C1 DOUB N N 14 CH6 N2 CA2 SING N N 15 CH6 C1 N3 SING N N 16 CH6 CG2 CD2 SING Y N 17 CH6 CG2 CB2 SING N N 18 CH6 C3 O3 DOUB N N 19 CH6 C3 CA3 SING N N 20 CH6 CA2 CB2 DOUB N N 21 CH6 CA2 C2 SING N N 22 CH6 N3 C2 SING N N 23 CH6 N3 CA3 SING N N 24 CH6 C2 O2 DOUB N N 25 CH6 N1 H SING N N 26 CH6 N1 H2 SING N N 27 CH6 CE HE1A SING N N 28 CH6 CE HE2A SING N N 29 CH6 CE HE3 SING N N 30 CH6 CG1 HG11 SING N N 31 CH6 CG1 HG12 SING N N 32 CH6 CB1 HB11 SING N N 33 CH6 CB1 HB12 SING N Z 34 CH6 CA1 HA1 SING N N 35 CH6 OH HOH SING N N 36 CH6 CD2 HD2 SING N N 37 CH6 CE2 HE2 SING N N 38 CH6 CE1 HE1 SING N N 39 CH6 CD1 HD1 SING N N 40 CH6 CB2 HB2 SING N N 41 CH6 CA3 HA31 SING N N 42 CH6 CA3 HA32 SING N N 43 CH6 OXT HXT SING N N 44 # 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 CH6 SMILES ACDLabs 10.04 "O=C1C(\N=C(N1CC(=O)O)C(N)CCSC)=C\c2ccc(O)cc2" CH6 SMILES_CANONICAL CACTVS 3.341 "CSCC[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O" CH6 SMILES CACTVS 3.341 "CSCC[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O" CH6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N" CH6 SMILES "OpenEye OEToolkits" 1.5.0 "CSCCC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N" CH6 InChI InChI 1.03 "InChI=1S/C16H19N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,20H,6-7,9,17H2,1H3,(H,21,22)/b13-8-/t12-/m0/s1" CH6 InChIKey InChI 1.03 NRAOUAPLRQEFMH-OEMOTLHWSA-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 CH6 "SYSTEMATIC NAME" ACDLabs 10.04 "{(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" CH6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4Z)-2-[(1S)-1-amino-3-methylsulfanyl-propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-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 CH6 "Create component" 2004-08-30 RCSB CH6 "Modify aromatic_flag" 2011-06-04 RCSB CH6 "Modify descriptor" 2011-06-04 RCSB CH6 "Modify synonyms" 2021-03-01 PDBE CH6 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CH6 _pdbx_chem_comp_synonyms.name "CHROMOPHORE (MET-TYR-GLY)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #