BioLiP

PDB

BioLiP

PDB CCD ID:

A1BOQ

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O3

InChI:

InChI=1S/C16H19N3O3/c1-22-15-11(4-2-5-12(15)9-17)8-14(20)19-7-3-6-13(10-19)16(18)21/h2,4-5,13H,3,6-8,10H2,1H3,(H2,18,21)/t13-/m0/s1

InChIKey:

VDGDDJZRHZPZCA-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1c(CC(=O)N2CCC[C@@H](C2)C(N)=O)cccc1C#N
OpenEye OEToolkits 3.1.0.0	COc1c(cccc1C#N)CC(=O)N2CCCC(C2)C(=O)N
OpenEye OEToolkits 3.1.0.0	COc1c(cccc1C#N)CC(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	COc1c(CC(=O)N2CCC[CH](C2)C(N)=O)cccc1C#N
ACDLabs 14.52	O=C(Cc1cccc(C#N)c1OC)N1CCCC(C1)C(N)=O

Name:

(3S)-1-[(3-cyano-2-methoxyphenyl)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).