data_CH7 # _chem_comp.id CH7 _chem_comp.name "[(4Z)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-2-(3,4,5,6-TETRAHYDROPYRIDIN-2-YL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C17 H17 N3 O4" _chem_comp.mon_nstd_parent_comp_id LYS,TYR,GLY _chem_comp.pdbx_synonyms "CHROMOPHORE (LYS-TYR-GLY)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-31 _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 327.335 _chem_comp.one_letter_code KYG _chem_comp.three_letter_code CH7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 CH7 NZ NZ N 0 1 N N N N N N 58.534 61.438 14.399 2.078 1.776 -0.034 NZ CH7 1 CH7 CA1 CA1 C 0 1 N N N Y N N 58.332 61.251 13.074 2.037 0.671 0.620 CA1 CH7 2 CH7 CB CB C 0 1 N N N N N N 58.826 60.001 12.301 2.927 0.259 1.760 CB CH7 3 CH7 CG CG C 0 1 N N N N N N 59.720 59.040 13.119 3.757 1.415 2.283 CG CH7 4 CH7 CD CD C 0 1 N N N N N N 59.752 59.371 14.623 4.238 2.261 1.119 CD CH7 5 CH7 CE CE C 0 1 N N N N N N 59.767 60.888 14.842 3.036 2.808 0.363 CE CH7 6 CH7 C1 C1 C 0 1 N N N Y N N 57.581 62.266 12.248 1.032 -0.331 0.171 C1 CH7 7 CH7 N2 N2 N 0 1 N N N Y N N 57.337 62.151 10.948 1.299 -1.201 -0.752 N2 CH7 8 CH7 OH OH O 0 1 N N N N N N 56.887 60.717 4.659 3.626 -5.011 -5.328 OH CH7 9 CH7 CD2 CD2 C 0 1 Y N N N N N 55.709 63.352 6.844 0.960 -2.941 -3.917 CD2 CH7 10 CH7 CE2 CE2 C 0 1 Y N N N N N 55.861 62.597 5.715 1.887 -3.456 -4.823 CE2 CH7 11 CH7 CZ CZ C 0 1 Y N N N N N 56.616 61.351 5.705 2.721 -4.508 -4.445 CZ CH7 12 CH7 CE1 CE1 C 0 1 Y N N N N N 57.091 60.913 7.015 2.628 -5.045 -3.161 CE1 CH7 13 CH7 CD1 CD1 C 0 1 Y N N N N N 56.929 61.680 8.125 1.700 -4.530 -2.255 CD1 CH7 14 CH7 CG2 CG2 C 0 1 Y N N N N N 56.235 62.933 8.110 0.853 -3.471 -2.620 CG2 CH7 15 CH7 CB2 CB2 C 0 1 N N N N N N 56.134 63.630 9.308 -0.101 -2.941 -1.689 CB2 CH7 16 CH7 CA2 CA2 C 0 1 N N N Y N N 56.612 63.297 10.558 0.131 -1.919 -0.863 CA2 CH7 17 CH7 C2 C2 C 0 1 N N N Y N N 56.411 64.175 11.752 -0.886 -1.398 0.090 C2 CH7 18 CH7 O2 O2 O 0 1 N N N Y N N 55.841 65.271 11.883 -2.020 -1.811 0.241 O2 CH7 19 CH7 N3 N3 N 0 1 N N N Y N N 57.069 63.476 12.817 -0.214 -0.376 0.711 N3 CH7 20 CH7 CA3 CA3 C 0 1 N N N Y N N 57.136 63.843 14.191 -0.736 0.494 1.749 CA3 CH7 21 CH7 C3 C3 C 0 1 N N N Y N Y 57.920 65.082 14.578 -1.357 1.693 1.102 C3 CH7 22 CH7 O3 O3 O 0 1 N N N Y N Y 57.437 65.862 15.389 -1.901 1.728 0.008 O3 CH7 23 CH7 OXT OXT O 0 1 N Y N Y N Y ? ? ? -1.234 2.774 1.915 OXT CH7 24 CH7 HB1 1HB H 0 1 N N N N N N 59.446 60.373 11.472 2.319 -0.168 2.564 HB1 CH7 25 CH7 HB2A 2HB H 0 0 N N N N N N 57.939 59.437 11.976 3.586 -0.534 1.386 HB2A CH7 26 CH7 HG1 1HG H 0 1 N N N N N N 60.747 59.143 12.738 3.153 2.029 2.962 HG1 CH7 27 CH7 HG2 2HG H 0 1 N N N N N N 59.327 58.019 13.000 4.607 1.036 2.862 HG2 CH7 28 CH7 HD1A 1HD H 0 0 N N N N N N 60.664 58.940 15.062 4.857 3.088 1.481 HD1A CH7 29 CH7 HD2A 2HD H 0 0 N N N N N N 58.858 58.947 15.104 4.861 1.656 0.448 HD2A CH7 30 CH7 HE1A 1HE H 0 0 N N N N N N 59.904 61.105 15.912 2.514 3.556 0.972 HE1A CH7 31 CH7 HE2A 2HE H 0 0 N N N N N N 60.595 61.334 14.271 3.388 3.322 -0.538 HE2A CH7 32 CH7 HOH HOH H 0 1 N N N N N N 56.089 60.557 4.170 3.369 -4.785 -6.237 HOH CH7 33 CH7 HD2 HD2 H 0 1 N N N N N N 55.178 64.290 6.781 0.316 -2.121 -4.227 HD2 CH7 34 CH7 HE2 HE2 H 0 1 N N N N N N 55.405 62.936 4.797 1.955 -3.034 -5.822 HE2 CH7 35 CH7 HE1 HE1 H 0 1 N N N N N N 57.583 59.956 7.104 3.275 -5.865 -2.860 HE1 CH7 36 CH7 HD1 HD1 H 0 1 N N N N N N 57.342 61.329 9.060 1.639 -4.959 -1.258 HD1 CH7 37 CH7 HB2 HB2 H 0 1 N N N N N N 55.604 64.569 9.252 -1.095 -3.388 -1.673 HB2 CH7 38 CH7 HA31 1HA3 H 0 0 N N N Y N N 57.682 63.016 14.667 0.088 0.810 2.395 HA31 CH7 39 CH7 HA32 2HA3 H 0 0 N N N Y N N 56.100 64.014 14.519 -1.489 -0.049 2.326 HA32 CH7 40 CH7 HXT HXT H 0 1 N Y N Y N Y 0.491 0.776 0.242 -1.633 3.578 1.518 HXT CH7 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 CH7 NZ CA1 DOUB N N 1 CH7 NZ CE SING N N 2 CH7 CA1 CB SING N N 3 CH7 CA1 C1 SING N N 4 CH7 CB CG SING N N 5 CH7 CB HB1 SING N N 6 CH7 CB HB2A SING N N 7 CH7 CG CD SING N N 8 CH7 CG HG1 SING N N 9 CH7 CG HG2 SING N N 10 CH7 CD CE SING N N 11 CH7 CD HD1A SING N N 12 CH7 CD HD2A SING N N 13 CH7 CE HE1A SING N N 14 CH7 CE HE2A SING N N 15 CH7 C1 N2 DOUB N N 16 CH7 C1 N3 SING N N 17 CH7 N2 CA2 SING N N 18 CH7 OH CZ SING N N 19 CH7 OH HOH SING N N 20 CH7 CD2 CE2 SING Y N 21 CH7 CD2 CG2 DOUB Y N 22 CH7 CD2 HD2 SING N N 23 CH7 CE2 CZ DOUB Y N 24 CH7 CE2 HE2 SING N N 25 CH7 CZ CE1 SING Y N 26 CH7 CE1 CD1 DOUB Y N 27 CH7 CE1 HE1 SING N N 28 CH7 CD1 CG2 SING Y N 29 CH7 CD1 HD1 SING N N 30 CH7 CG2 CB2 SING N N 31 CH7 CB2 CA2 DOUB N Z 32 CH7 CB2 HB2 SING N N 33 CH7 CA2 C2 SING N N 34 CH7 C2 O2 DOUB N N 35 CH7 C2 N3 SING N N 36 CH7 N3 CA3 SING N N 37 CH7 CA3 C3 SING N N 38 CH7 CA3 HA31 SING N N 39 CH7 CA3 HA32 SING N N 40 CH7 C3 O3 DOUB N N 41 CH7 C3 OXT SING N N 42 CH7 OXT HXT SING N N 43 # 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 CH7 SMILES ACDLabs 10.04 "O=C2C(\N=C(C1=NCCCC1)N2CC(=O)O)=C\c3ccc(O)cc3" CH7 SMILES_CANONICAL CACTVS 3.341 "OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)/N=C1C3=NCCCC3" CH7 SMILES CACTVS 3.341 "OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C3=NCCCC3" CH7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1\C=C/2\C(=O)N(C(=N2)C3=NCCCC3)CC(=O)O)O" CH7 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C=C2C(=O)N(C(=N2)C3=NCCCC3)CC(=O)O)O" CH7 InChI InChI 1.03 "InChI=1S/C17H17N3O4/c21-12-6-4-11(5-7-12)9-14-17(24)20(10-15(22)23)16(19-14)13-3-1-2-8-18-13/h4-7,9,21H,1-3,8,10H2,(H,22,23)/b14-9-" CH7 InChIKey InChI 1.03 KWTZIKNBXSFKTQ-ZROIWOOFSA-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 CH7 "SYSTEMATIC NAME" ACDLabs 10.04 "[(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-(3,4,5,6-tetrahydropyridin-2-yl)-4,5-dihydro-1H-imidazol-1-yl]acetic acid" CH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-2-(3,4,5,6-tetrahydropyridin-2-yl)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 CH7 "Create component" 2004-08-31 RCSB CH7 "Modify descriptor" 2011-06-04 RCSB CH7 "Modify synonyms" 2020-06-05 PDBE CH7 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CH7 _pdbx_chem_comp_synonyms.name "CHROMOPHORE (LYS-TYR-GLY)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #