BioLiP

PDB

BioLiP

PDB CCD ID:

A1BFN

Number of entries in BioLiP:

Chemical formula:

C14 H16 F N O3

InChI:

InChI=1S/C14H16FNO3/c15-12-5-3-10(4-6-12)8-13(17)16-7-1-2-11(9-16)14(18)19/h3-6,11H,1-2,7-9H2,(H,18,19)

InChIKey:

ISRBHDOSFNPUED-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CC(=O)N2CCC[C@@H](C2)C(=O)O)F
CACTVS 3.385	OC(=O)[CH]1CCCN(C1)C(=O)Cc2ccc(F)cc2
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CC(=O)N2CCCC(C2)C(=O)O)F
CACTVS 3.385	OC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccc(F)cc2
ACDLabs 14.52	O=C(Cc1ccc(F)cc1)N1CCCC(C1)C(=O)O

Name:

(3S)-1-[(4-fluorophenyl)acetyl]piperidine-3-carboxylic acid

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).