BioLiP

PDB

BioLiP

PDB CCD ID:

T4D

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 O3 S

InChI:

InChI=1S/C13H15N3O3S/c1-11(17)15-6-8-16(9-7-15)20(18,19)13-5-3-2-4-12(13)10-14/h2-5H,6-9H2,1H3

InChIKey:

GOCXXCRVJCAULM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N
ACDLabs 12.01	N1(CCN(CC1)C(C)=O)S(c2ccccc2C#N)(=O)=O
CACTVS 3.385	CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2C#N

Name:

2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile

ZINC:

ZINC000007308587

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).