BioLiP

PDB

BioLiP

PDB CCD ID:

1MS

Number of entries in BioLiP:

Chemical formula:

C12 H11 N5 O5 S

InChI:

InChI=1S/C12H11N5O5S/c1-8-6-7-13-11(14-8)15-12(18)16-23(21,22)10-5-3-2-4-9(10)17(19)20/h2-7H,1H3,(H2,13,14,15,16,18)

InChIKey:

DPIRXVCCFDCYGI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]
ACDLabs 10.04	O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2[N+]([O-])=O
CACTVS 3.341	Cc1ccnc(NC(=O)N[S](=O)(=O)c2ccccc2[N+]([O-])=O)n1

Name:

N-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesulfonamide

ZINC:

ZINC000034468874

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).