BioLiP

PDB

BioLiP

PDB CCD ID:

CVO

Number of entries in BioLiP:

Chemical formula:

C13 H24 F N3 O2

InChI:

InChI=1S/C13H24FN3O2/c14-13(10-15)3-7-17(8-4-13)12(18)19-9-11-1-5-16-6-2-11/h11,16H,1-10,15H2

InChIKey:

DOWIQGRBTWGHLC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCC1(F)CCN(CC1)C(=O)OCC2CCNCC2
OpenEye OEToolkits 2.0.7	C1CNCCC1COC(=O)N2CCC(CC2)(CN)F

Name:

piperidin-4-ylmethyl 4-(aminomethyl)-4-fluoranyl-piperidine-1-carboxylate

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).