BioLiP

PDB

BioLiP

PDB CCD ID:

VUB

Number of entries in BioLiP:

Chemical formula:

C17 H21 N3 O4

InChI:

InChI=1S/C17H21N3O4/c1-10(2)7-13(18)16-19-14(17(24)20(16)9-15(22)23)8-11-3-5-12(21)6-4-11/h3-6,10,18,21,24H,7-9H2,1-2H3,(H,22,23)/b18-13-

InChIKey:

OCWUNMVDAKROFH-AQTBWJFISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(/CC(C)C)\c1nc(c(n1CC(=O)O)O)Cc2ccc(cc2)O
CACTVS 3.385	CC(C)CC(=N)c1nc(Cc2ccc(O)cc2)c(O)n1CC(O)=O
OpenEye OEToolkits 2.0.7	CC(C)CC(=N)c1nc(c(n1CC(=O)O)O)Cc2ccc(cc2)O

Name:

2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylbutanimidoyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid

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).