BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJM

Number of entries in BioLiP:

Chemical formula:

C12 H15 F N2 O

InChI:

InChI=1S/C12H15FN2O/c13-10-4-2-9(3-5-10)12(11(14)16)6-1-7-15-8-12/h2-5,15H,1,6-8H2,(H2,14,16)/t12-/m1/s1

InChIKey:

AQYHAXBZALQJNL-GFCCVEGCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N)C1(CCCNC1)c1ccc(F)cc1
CACTVS 3.385	NC(=O)[C]1(CCCNC1)c2ccc(F)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@]2(CCCNC2)C(=O)N)F
CACTVS 3.385	NC(=O)[C@@]1(CCCNC1)c2ccc(F)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2(CCCNC2)C(=O)N)F

Name:

(3S)-3-(4-fluorophenyl)piperidine-3-carboxamide

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).