BioLiP

PDB

BioLiP

PDB CCD ID:

A1IL4

Number of entries in BioLiP:

Chemical formula:

C14 H8 N2 O5

InChI:

InChI=1S/C14H8N2O5/c15-8-9(14(17)18)7-10-5-6-13(21-10)11-3-1-2-4-12(11)16(19)20/h1-7H,(H,17,18)/b9-7+

InChIKey:

YLPDIFBYWSZEDK-VQHVLOKHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2ccc(o2)C=C(C#N)C(=O)O)N(=O)=O
CACTVS 3.385	OC(=O)C(=C/c1oc(cc1)c2ccccc2[N](=O)=O)/C#N
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)c2ccc(o2)/C=C(\C#N)/C(=O)O)N(=O)=O
CACTVS 3.385	OC(=O)C(=Cc1oc(cc1)c2ccccc2[N](=O)=O)C#N

Name:

(~{E})-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoic 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).