BioLiP

PDB

BioLiP

PDB CCD ID:

8DH

Number of entries in BioLiP:

Chemical formula:

C8 H17 N3 O3 S

InChI:

InChI=1S/C8H17N3O3S/c1-7(2)10(3)15(13,14)11-5-4-9-8(12)6-11/h7H,4-6H2,1-3H3,(H,9,12)

InChIKey:

VTMVBMKVPGBHRQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)N(C)[S](=O)(=O)N1CCNC(=O)C1
OpenEye OEToolkits 2.0.7	CC(C)N(C)S(=O)(=O)N1CCNC(=O)C1
ACDLabs 12.01	O=C1CN(CCN1)S(=O)(=O)N(C)C(C)C

Name:

N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide

ZINC:

ZINC000065427674

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).