BioLiP

PDB

BioLiP

PDB CCD ID:

2RF

Number of entries in BioLiP:

Chemical formula:

C16 H10 Cl2 N2 O3

InChI:

InChI=1S/C16H10Cl2N2O3/c17-9-3-1-2-8(6-9)13-14(16(23)20-15(13)22)19-10-4-5-12(21)11(18)7-10/h1-7,21H,(H2,19,20,22,23)

InChIKey:

YYGKSMKAYKZSBC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C2C(Nc1cc(Cl)c(O)cc1)=C(C(=O)N2)c3cccc(Cl)c3
CACTVS 3.385	Oc1ccc(NC2=C(C(=O)NC2=O)c3cccc(Cl)c3)cc1Cl
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)Cl)O

Name:

3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophenyl)-1H-pyrrole-2,5-dione

ChEMBL:

CHEMBL160333

ZINC:

ZINC000014946002

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).