BioLiP

PDB

BioLiP

PDB CCD ID:

1VQ

Number of entries in BioLiP:

Chemical formula:

C6 H10 N4 O5 S

InChI:

InChI=1S/C6H10N4O5S/c1-5-8-4-6(10(11)12)9(5)2-3-15-16(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14)

InChIKey:

PBAHHCUVLKOILA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ncc(n1CCOS(=O)(=O)N)[N+](=O)[O-]
CACTVS 3.385	Cc1ncc(n1CCO[S](N)(=O)=O)[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c1cnc(n1CCOS(=O)(=O)N)C

Name:

2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate

ChEMBL:

CHEMBL3085793

ZINC:

ZINC000098067416

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).