BioLiP

PDB

BioLiP

PDB CCD ID:

W3D

Number of entries in BioLiP:

Chemical formula:

C7 H6 Br N O3

InChI:

InChI=1S/C7H6BrNO3/c8-5-1-2-9(4-7(11)12)6(10)3-5/h1-3H,4H2,(H,11,12)

InChIKey:

INCAMIFWGMKSNK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1=CN(C(=O)C=C1Br)CC(=O)O
CACTVS 3.385	OC(=O)CN1C=CC(=CC1=O)Br
ACDLabs 12.01	C1=CN(C(C=C1Br)=O)CC(=O)O

Name:

(4-bromo-2-oxopyridin-1(2H)-yl)acetic acid

ZINC:

ZINC000585134740

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).