BioLiP

PDB

BioLiP

PDB CCD ID:

NV7

Number of entries in BioLiP:

Chemical formula:

C10 H16 N2 O3 S

InChI:

InChI=1S/C10H16N2O3S/c1-16(13,14)12-6-4-11(5-7-12)9-10-3-2-8-15-10/h2-3,8H,4-7,9H2,1H3

InChIKey:

GATWUHAFAYSJAM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CS(=O)(=O)N1CCN(CC1)Cc2ccco2
ACDLabs 12.01	N2(CCN(Cc1occc1)CC2)S(C)(=O)=O
CACTVS 3.385	C[S](=O)(=O)N1CCN(CC1)Cc2occc2

Name:

1-[(furan-2-yl)methyl]-4-(methylsulfonyl)piperazine

ZINC:

ZINC000019787430

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).