BioLiP

PDB

BioLiP

PDB CCD ID:

A1BP4

Number of entries in BioLiP:

Chemical formula:

C13 H19 N3 O2

InChI:

InChI=1S/C13H19N3O2/c1-18-12-5-2-6-15-11(12)9-16-7-3-4-10(8-16)13(14)17/h2,5-6,10H,3-4,7-9H2,1H3,(H2,14,17)/t10-/m0/s1

InChIKey:

NASHQEPHZGSRGM-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1cccnc1CN2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	COc1cccnc1CN2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52	NC(=O)C1CCCN(Cc2ncccc2OC)C1
CACTVS 3.385	COc1cccnc1CN2CCC[CH](C2)C(N)=O
CACTVS 3.385	COc1cccnc1CN2CCC[C@@H](C2)C(N)=O

Name:

(3S)-1-[(3-methoxypyridin-2-yl)methyl]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).