BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRP

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl F N2 O2

InChI:

InChI=1S/C14H16ClFN2O2/c15-12-4-3-11(16)6-10(12)7-13(19)18-5-1-2-9(8-18)14(17)20/h3-4,6,9H,1-2,5,7-8H2,(H2,17,20)/t9-/m0/s1

InChIKey:

YWIKMGDPLBZNIQ-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1F)CC(=O)N2CCCC(C2)C(=O)N)Cl
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cc(F)ccc2Cl
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cc(F)ccc2Cl
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1F)CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl
ACDLabs 14.52	O=C(Cc1cc(F)ccc1Cl)N1CCCC(C1)C(N)=O

Name:

(3S)-1-[(2-chloro-5-fluorophenyl)acetyl]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).