BioLiP

PDB

BioLiP

PDB CCD ID:

4S4

Number of entries in BioLiP:

Chemical formula:

C14 H11 Br2 N3 O4

InChI:

InChI=1S/C14H11Br2N3O4/c15-9-5-10(19-12(9)16)14(23)18-8-3-1-7(2-4-8)13(22)17-6-11(20)21/h1-5,19H,6H2,(H,17,22)(H,18,23)(H,20,21)

InChIKey:

GVWXWAOQVXYEQC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(=O)(c1nc(c(c1)Br)Br)Nc2ccc(C(=O)NCC(O)=O)cc2
OpenEye OEToolkits 1.9.2	c1cc(ccc1C(=O)NCC(=O)O)NC(=O)c2cc(c([nH]2)Br)Br
CACTVS 3.385	OC(=O)CNC(=O)c1ccc(NC(=O)c2[nH]c(Br)c(Br)c2)cc1

Name:

N-(4-{[(4,5-dibromo-1H-pyrrol-2-yl)carbonyl]amino}benzoyl)glycine

ZINC:

ZINC000263620482

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).