BioLiP

PDB

BioLiP

PDB CCD ID:

4LF

Number of entries in BioLiP:

Chemical formula:

C13 H12 N2 O5

InChI:

InChI=1S/C13H12N2O5/c16-9-3-1-2-8(12(9)19)13(20)14-6-7-15-10(17)4-5-11(15)18/h1-5,16,19H,6-7H2,(H,14,20)

InChIKey:

BABSFPLAEBUXOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c(c(c1)O)O)C(=O)NCCN2C(=O)C=CC2=O
CACTVS 3.385	Oc1cccc(C(=O)NCCN2C(=O)C=CC2=O)c1O

Name:

N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide

ZINC:

ZINC000263620258

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).