BioLiP

PDB

BioLiP

PDB CCD ID:

WMD

Number of entries in BioLiP:

Chemical formula:

C12 H17 F N2

InChI:

InChI=1S/C12H17FN2/c1-10(15-8-6-14-7-9-15)11-4-2-3-5-12(11)13/h2-5,10,14H,6-9H2,1H3/t10-/m1/s1

InChIKey:

UIJNEACQJVSKLI-SNVBAGLBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2c(C(C)N1CCNCC1)c(ccc2)F
OpenEye OEToolkits 2.0.7	CC(c1ccccc1F)N2CCNCC2
OpenEye OEToolkits 2.0.7	C[C@H](c1ccccc1F)N2CCNCC2
CACTVS 3.385	C[CH](N1CCNCC1)c2ccccc2F
CACTVS 3.385	C[C@@H](N1CCNCC1)c2ccccc2F

Name:

1-[(1R)-1-(2-fluorophenyl)ethyl]piperazine

ZINC:

ZINC000022120800

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).