BioLiP

PDB

BioLiP

PDB CCD ID:

4IC

Number of entries in BioLiP:

Chemical formula:

C7 H8 N2 O2

InChI:

InChI=1S/C7H8N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h1-2,4-5H,3H2,(H,8,9)(H,10,11)/b2-1+

InChIKey:

KGQDUHSSIRUHKI-OWOJBTEDSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)CC=Cc1c[nH]cn1
CACTVS 3.370	OC(=O)C\C=C\c1c[nH]cn1
ACDLabs 12.01	O=C(O)C/C=C/c1ncnc1
OpenEye OEToolkits 1.7.6	c1c(nc[nH]1)/C=C/CC(=O)O
OpenEye OEToolkits 1.7.6	c1c(nc[nH]1)C=CCC(=O)O

Name:

(3E)-4-(1H-imidazol-4-yl)but-3-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).