BioLiP

PDB

BioLiP

PDB CCD ID:

I8J

Number of entries in BioLiP:

Chemical formula:

C9 H14 F N O2 S

InChI:

InChI=1S/C9H14FNO2S/c1-9(4-5-9)14(12,13)11-6-2-3-8(10)7-11/h3H,2,4-7H2,1H3

InChIKey:

USHLSOPQTSXCNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CC1)S(=O)(=O)N2CCC=C(C2)F
CACTVS 3.385	CC1(CC1)[S](=O)(=O)N2CCC=C(F)C2
ACDLabs 12.01	FC=1CN(CCC=1)S(=O)(=O)C1(C)CC1

Name:

5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine

ZINC:

ZINC000336265005

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).