BioLiP

PDB

BioLiP

PDB CCD ID:

J45

Number of entries in BioLiP:

Chemical formula:

C10 H8 Cl N5 O4 S

InChI:

InChI=1S/C10H8ClN5O4S/c11-9-8(16(17)18)10(14-5-13-9)15-6-1-3-7(4-2-6)21(12,19)20/h1-5H,(H2,12,19,20)(H,13,14,15)

InChIKey:

DCTSAUVMCCOZNV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[S](=O)(=O)c1ccc(Nc2ncnc(Cl)c2[N+]([O-])=O)cc1
OpenEye OEToolkits 1.7.0	c1cc(ccc1Nc2c(c(ncn2)Cl)[N+](=O)[O-])S(=O)(=O)N
ACDLabs 12.01	O=S(=O)(N)c1ccc(cc1)Nc2ncnc(Cl)c2[N+]([O-])=O

Name:

4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide

ChEMBL:

CHEMBL1233722

ZINC:

ZINC000058638735

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).