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BioLiP

PDB CCD ID: RC7
Number of entries in BioLiP: 0
Chemical formula: C17 H14 N4 O4
InChI: 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-
InChIKey: STRYMBWJHWRMBE-PJTBNZIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C=C2C(=O)N(C(=N2)C=Cc3c[nH]cn3)CC(=O)O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C\2/C(=O)N(C(=N2)/C=C/c3c[nH]cn3)CC(=O)O)O
CACTVS 3.385OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3
CACTVS 3.385OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)/N=C1/C=C/c3c[nH]cn3
Name:2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid;
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
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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