BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRZ

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O2

InChI:

InChI=1S/C14H19N3O2/c1-10-11(4-2-6-16-10)8-13(18)17-7-3-5-12(9-17)14(15)19/h2,4,6,12H,3,5,7-9H2,1H3,(H2,15,19)/t12-/m0/s1

InChIKey:

JMAAQTAWUKUKJY-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c(cccn1)CC(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52	O=C(Cc1cccnc1C)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	Cc1c(cccn1)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	Cc1ncccc1CC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385	Cc1ncccc1CC(=O)N2CCC[C@@H](C2)C(N)=O

Name:

(3S)-1-[(2-methylpyridin-3-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).