data_RC7 # _chem_comp.id RC7 _chem_comp.name "2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid" _chem_comp.type "L-peptide NH3 amino terminus" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C17 H14 N4 O4" _chem_comp.mon_nstd_parent_comp_id "HIS, TYR, GLY" _chem_comp.pdbx_synonyms "RED CHROMOPHORE (HIS-TYR-GLY); {(2R)-4-(4-hydroxybenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-2,5-dihydro-1H-imidazol-1-yl}acetic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-23 _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 338.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RC7 _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 2BTJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # 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 RC7 C1 C1 C 0 1 N N N Y N N -21.989 1.623 -7.436 0.857 0.608 0.409 C1 RC7 1 RC7 N2 N2 N 0 1 N N N Y N N -21.943 2.015 -8.689 -0.435 0.390 0.337 N2 RC7 2 RC7 CA2 CA2 C 0 1 N N N Y N N -22.544 3.232 -8.800 -1.097 1.575 0.434 CA2 RC7 3 RC7 C2 C2 C 0 1 N N N Y N N -22.963 3.621 -7.444 -0.060 2.613 0.580 C2 RC7 4 RC7 O2 O2 O 0 1 N N N Y N N -23.530 4.651 -7.124 -0.231 3.813 0.697 O2 RC7 5 RC7 N3 N3 N 0 1 N N N Y N N -22.626 2.572 -6.646 1.119 1.953 0.563 N3 RC7 6 RC7 CA3 CA3 C 0 1 N N N Y N N -22.878 2.430 -5.186 2.446 2.562 0.684 CA3 RC7 7 RC7 C3 C C 0 1 N N N Y N Y -22.242 3.405 -4.260 2.960 2.921 -0.686 C RC7 8 RC7 O3 O O 0 1 N N N Y N Y -22.841 3.797 -3.253 2.287 2.692 -1.663 O RC7 9 RC7 CA1 CA1 C 0 1 N N N Y N N -21.420 0.362 -6.923 1.880 -0.433 0.340 CA1 RC7 10 RC7 CB2 CB2 C 0 1 N N N N N N -22.808 3.949 -9.957 -2.463 1.766 0.401 CB2 RC7 11 RC7 CG2 CG2 C 0 1 Y N N N N N -22.557 3.688 -11.382 -3.354 0.635 0.135 CG2 RC7 12 RC7 CD1 CD1 C 0 1 Y N N N N N -23.057 4.623 -12.341 -2.834 -0.664 0.038 CD1 RC7 13 RC7 CD2 CD2 C 0 1 Y N N N N N -21.859 2.509 -11.831 -4.732 0.845 -0.019 CD2 RC7 14 RC7 CE1 CE1 C 0 1 Y N N N N N -22.871 4.396 -13.699 -3.674 -1.719 -0.210 CE1 RC7 15 RC7 CE2 CE2 C 0 1 Y N N N N N -21.680 2.294 -13.209 -5.562 -0.218 -0.267 CE2 RC7 16 RC7 CZ CZ C 0 1 Y N N N N N -22.191 3.238 -14.144 -5.039 -1.503 -0.367 CZ RC7 17 RC7 OH OH O 0 1 N N N N N N -22.026 3.039 -15.478 -5.865 -2.551 -0.614 OH RC7 18 RC7 CB1 CB1 C 0 1 N N N N N N -20.788 -0.527 -7.733 1.519 -1.726 0.188 CB1 RC7 19 RC7 CG1 CG1 C 0 1 Y N N N N N -20.189 -1.729 -7.147 2.547 -2.773 0.119 CG1 RC7 20 RC7 ND1 ND1 N 0 1 Y N N N N N -20.356 -2.162 -5.906 3.890 -2.586 0.196 ND1 RC7 21 RC7 CD3 CD3 C 0 1 Y N N N N N -19.347 -2.594 -7.789 2.327 -4.114 -0.028 CD3 RC7 22 RC7 NE1 NE1 N 0 1 Y N N N N N -19.013 -3.568 -6.890 3.551 -4.713 -0.042 NE1 RC7 23 RC7 CE3 CE3 C 0 1 Y N N N N N -19.649 -3.280 -5.731 4.486 -3.739 0.098 CE3 RC7 24 RC7 OXT OXT O 0 1 N Y N Y N Y -21.015 3.820 -4.549 4.166 3.496 -0.821 OXT RC7 25 RC7 HA31 HA31 H 0 0 N N N Y N N -23.965 2.500 -5.035 2.378 3.463 1.294 HA31 RC7 26 RC7 HA32 HA32 H 0 0 N N N Y N N -22.531 1.428 -4.892 3.129 1.855 1.155 HA32 RC7 27 RC7 HA1 HA11 H 0 0 N N N Y N N -21.509 0.139 -5.870 2.925 -0.170 0.412 HA11 RC7 28 RC7 HB21 HB21 H 0 0 N N N N N N -23.299 4.893 -9.774 -2.875 2.750 0.571 HB21 RC7 29 RC7 HD1 HD1 H 0 1 N N N N N N -23.580 5.508 -12.009 -1.775 -0.833 0.159 HD1 RC7 30 RC7 HD2 HD2 H 0 1 N N N N N N -21.477 1.797 -11.115 -5.139 1.842 0.059 HD2 RC7 31 RC7 HE1 HE1 H 0 1 N N N N N N -23.248 5.108 -14.419 -3.275 -2.720 -0.285 HE1 RC7 32 RC7 HE2 HE2 H 0 1 N N N N N N -21.157 1.416 -13.557 -6.623 -0.057 -0.385 HE2 RC7 33 RC7 HOH HOH H 0 1 N N N N N N -21.555 2.226 -15.622 -6.222 -2.967 0.183 HOH RC7 34 RC7 HB11 HB11 H 0 0 N N N N N N -20.728 -0.350 -8.797 0.474 -1.989 0.116 HB11 RC7 35 RC7 HD3 HD3 H 0 1 N N N N N N -19.010 -2.521 -8.812 1.368 -4.603 -0.115 HD3 RC7 36 RC7 HNE1 HNE1 H 0 0 N N N N N N -18.411 -4.348 -7.058 3.722 -5.663 -0.134 HNE1 RC7 37 RC7 HE3 HE3 H 0 1 N N N N N N -19.594 -3.857 -4.820 5.555 -3.896 0.126 HE3 RC7 38 RC7 HXT HXT H 0 1 N Y N Y N Y -20.720 4.427 -3.880 4.453 3.708 -1.720 HXT RC7 39 # 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 RC7 OH CZ SING N N 1 RC7 CZ CE1 DOUB Y N 2 RC7 CZ CE2 SING Y N 3 RC7 CE1 CD1 SING Y N 4 RC7 CE2 CD2 DOUB Y N 5 RC7 CD1 CG2 DOUB Y N 6 RC7 CD2 CG2 SING Y N 7 RC7 CG2 CB2 SING N N 8 RC7 CB2 CA2 DOUB N Z 9 RC7 CA2 N2 SING N N 10 RC7 CA2 C2 SING N N 11 RC7 N2 C1 DOUB N N 12 RC7 CD3 CG1 DOUB Y N 13 RC7 CD3 NE1 SING Y N 14 RC7 CB1 CG1 SING N N 15 RC7 CB1 CA1 DOUB N E 16 RC7 C2 O2 DOUB N N 17 RC7 C2 N3 SING N N 18 RC7 C1 CA1 SING N N 19 RC7 C1 N3 SING N N 20 RC7 CG1 ND1 SING Y N 21 RC7 NE1 CE3 SING Y N 22 RC7 N3 CA3 SING N N 23 RC7 ND1 CE3 DOUB Y N 24 RC7 CA3 C3 SING N N 25 RC7 C3 O3 DOUB N N 26 RC7 C3 OXT SING N N 27 RC7 CA3 HA31 SING N N 28 RC7 CA3 HA32 SING N N 29 RC7 CA1 HA1 SING N N 30 RC7 CB2 HB21 SING N N 31 RC7 CD1 HD1 SING N N 32 RC7 CD2 HD2 SING N N 33 RC7 CE1 HE1 SING N N 34 RC7 CE2 HE2 SING N N 35 RC7 OH HOH SING N N 36 RC7 CB1 HB11 SING N N 37 RC7 CD3 HD3 SING N N 38 RC7 NE1 HNE1 SING N N 39 RC7 CE3 HE3 SING N N 40 RC7 OXT HXT SING N N 41 # 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 RC7 InChI InChI 1.03 "InChI=1S/C17H14N4O4/c22-13-4-1-11(2-5-13)7-14-17(25)21(9-16(23)24)15(20-14)6-3-12-8-18-10-19-12/h1-8,10,22H,9H2,(H,18,19)(H,23,24)/b6-3+,14-7-" RC7 InChIKey InChI 1.03 STRYMBWJHWRMBE-PJTBNZIESA-N RC7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)/N=C1/C=C/c3c[nH]cn3" RC7 SMILES CACTVS 3.385 "OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3" RC7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1/C=C\2/C(=O)N(C(=N2)/C=C/c3c[nH]cn3)CC(=O)O)O" RC7 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C=C2C(=O)N(C(=N2)C=Cc3c[nH]cn3)CC(=O)O)O" # _pdbx_chem_comp_identifier.comp_id RC7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[(4~{Z})-4-[(4-hydroxyphenyl)methylidene]-2-[(~{E})-2-(1~{H}-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid" # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 RC7 "RED CHROMOPHORE (HIS-TYR-GLY)" PDB ? 2 RC7 "{(2R)-4-(4-hydroxybenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-5-oxo-2,5-dihydro-1H-imidazol-1-yl}acetic acid" PDB ? # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RC7 "Create component" 2007-03-23 RCSB RC7 "Modify aromatic_flag" 2011-06-04 RCSB RC7 "Modify descriptor" 2011-06-04 RCSB RC7 "Modify synonyms" 2020-06-05 PDBE RC7 "Modify coordinates" 2021-08-21 PDBE RC7 "Modify linking type" 2021-08-21 PDBE RC7 "Modify backbone" 2023-11-03 PDBE #