BioLiP

PDB

BioLiP

PDB CCD ID:

A1BOG

Number of entries in BioLiP:

Chemical formula:

C13 H16 Cl N3 O2

InChI:

InChI=1S/C13H16ClN3O2/c14-11-7-16-4-3-9(11)6-12(18)17-5-1-2-10(8-17)13(15)19/h3-4,7,10H,1-2,5-6,8H2,(H2,15,19)/t10-/m0/s1

InChIKey:

KLQSXSCJLXMZBZ-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cncc(c1CC(=O)N2CCCC(C2)C(=O)N)Cl
ACDLabs 14.52	O=C(Cc1ccncc1Cl)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccncc2Cl
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccncc2Cl
OpenEye OEToolkits 3.1.0.0	c1cncc(c1CC(=O)N2CCC[C@@H](C2)C(=O)N)Cl

Name:

(3S)-1-[(3-chloropyridin-4-yl)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).