BioLiP

PDB

BioLiP

PDB CCD ID:

48I

Number of entries in BioLiP:

Chemical formula:

C13 H10 Cl N3 O6

InChI:

InChI=1S/C13H10ClN3O6/c14-9-2-1-8(5-10(9)17(22)23)6-16-11(18)3-4-15(13(16)21)7-12(19)20/h1-5H,6-7H2,(H,19,20)

InChIKey:

SRSCMKAWNIMFBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CN1C=CC(=O)N(Cc2ccc(Cl)c(c2)[N+]([O-])=O)C1=O
ACDLabs 12.01	[O-][N+](=O)c1c(Cl)ccc(c1)CN2C(=O)C=CN(C2=O)CC(=O)O
OpenEye OEToolkits 1.9.2	c1cc(c(cc1CN2C(=O)C=CN(C2=O)CC(=O)O)[N+](=O)[O-])Cl

Name:

[3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid

ChEMBL:

CHEMBL161556

ZINC:

ZINC000013761141

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).