BioLiP

PDB

BioLiP

PDB CCD ID:

7R6

Number of entries in BioLiP:

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-OPACAPKMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=C2C(=O)N(C(=N2)C=Cc3c[nH]cn3)CC(=O)O)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C/2\C(=O)N(C(=N2)/C=C/c3c[nH]cn3)CC(=O)O)O
CACTVS 3.385	OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3
CACTVS 3.385	OC(=O)CN1C(=O)C(=C/c2ccc(O)cc2)\N=C1\C=C\c3c[nH]cn3

Name:

2-[(4E)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid;
RED CHROMOPHORE (HIS, TYR, GLY)

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).