BioLiP

PDB

BioLiP

PDB CCD ID:

3PU

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl N4 O4 S

InChI:

InChI=1S/C16H11ClN4O4S/c17-9-1-2-10-8(5-9)6-11(25-10)12(22)19-7-16(14-18-3-4-26-14)13(23)20-15(24)21-16/h1-6H,7H2,(H,19,22)(H2,20,21,23,24)/t16-/m1/s1

InChIKey:

LBVBVIKJOWWVJX-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Cl)cc(o2)C(=O)NC[C@@]3(C(=O)NC(=O)N3)c4nccs4
CACTVS 3.385	Clc1ccc2oc(cc2c1)C(=O)NC[C]3(NC(=O)NC3=O)c4sccn4
ACDLabs 12.01	Clc1cc2cc(oc2cc1)C(=O)NCC3(NC(=O)NC3=O)c4nccs4
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Cl)cc(o2)C(=O)NCC3(C(=O)NC(=O)N3)c4nccs4
CACTVS 3.385	Clc1ccc2oc(cc2c1)C(=O)NC[C@]3(NC(=O)NC3=O)c4sccn4

Name:

5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide

ChEMBL:

CHEMBL3358155

ZINC:

ZINC000219659568

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).