BioLiP

PDB

BioLiP

PDB CCD ID:

JDR

Number of entries in BioLiP:

Chemical formula:

C13 H13 Cl N4 O3 S2

InChI:

InChI=1S/C13H13ClN4O3S2/c1-22-13-17-11(14)10(7-19)12(18-13)16-6-8-2-4-9(5-3-8)23(15,20)21/h2-5,7H,6H2,1H3,(H2,15,20,21)(H,16,17,18)

InChIKey:

NPWLBLGDDVPXFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)[S](N)(=O)=O)n1
ACDLabs 12.01	O=S(=O)(N)c1ccc(cc1)CNc2nc(SC)nc(Cl)c2C=O
OpenEye OEToolkits 1.7.0	CSc1nc(c(c(n1)Cl)C=O)NCc2ccc(cc2)S(=O)(=O)N

Name:

4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide;
4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]methyl}benzenesulfonamide

ChEMBL:

CHEMBL1233735

ZINC:

ZINC000058649837

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).