BioLiP

PDB

BioLiP

PDB CCD ID:

A1BTH

Number of entries in BioLiP:

Chemical formula:

C13 H16 F N3 O2

InChI:

InChI=1S/C13H16FN3O2/c14-10-5-1-2-6-11(10)16-13(19)17-7-3-4-9(8-17)12(15)18/h1-2,5-6,9H,3-4,7-8H2,(H2,15,18)(H,16,19)/t9-/m0/s1

InChIKey:

SIJSHILCUHKBHW-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Nc1ccccc1F)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Nc2ccccc2F
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)F
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)NC(=O)N2CCCC(C2)C(=O)N)F
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Nc2ccccc2F

Name:

(3S)-N~1~-(2-fluorophenyl)piperidine-1,3-dicarboxamide

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).