BioLiP

PDB

BioLiP

PDB CCD ID:

SG1

Number of entries in BioLiP:

Chemical formula:

C10 H11 N3 O5 S

InChI:

InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)

InChIKey:

FPCPYSKJIRSWIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[S](=O)(=O)c1ccc(N2CCCC2=O)c(c1)[N+]([O-])=O
ACDLabs 10.04	O=S(=O)(c1cc(c(cc1)N2C(=O)CCC2)[N+]([O-])=O)N
OpenEye OEToolkits 1.5.0	c1cc(c(cc1S(=O)(=O)N)[N+](=O)[O-])N2CCCC2=O

Name:

3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE

ChEMBL:

CHEMBL121291

DrugBank:

DB04394

ZINC:

ZINC000004016411

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).