BioLiP

PDB

BioLiP

PDB CCD ID:

V5O

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O3

InChI:

InChI=1S/C13H13NO3/c15-12-2-1-9-14(12)11-6-3-10(4-7-11)5-8-13(16)17/h3-8H,1-2,9H2,(H,16,17)/b8-5+

InChIKey:

SMWOSZUZMNXRKC-VMPITWQZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)/C=C/c1ccc(cc1)N2CCCC2=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=CC(=O)O)N2CCCC2=O
CACTVS 3.385	OC(=O)C=Cc1ccc(cc1)N2CCCC2=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C/C(=O)O)N2CCCC2=O
ACDLabs 12.01	O=C(O)/C=C/c1ccc(cc1)N1CCCC1=O

Name:

(2E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid

ZINC:

ZINC000012505141

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).