BioLiP

PDB

BioLiP

PDB CCD ID:

A1B5P

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O2

InChI:

InChI=1S/C18H20N4O2/c1-11-14(15-4-2-12(9-19)8-16(15)21-11)6-7-22-10-13(18(20)24)3-5-17(22)23/h2,4,8,13,21H,3,5-7,10H2,1H3,(H2,20,24)/t13-/m0/s1

InChIKey:

JJVAWSBGUDDHFE-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c(c2ccc(cc2[nH]1)C#N)CCN3CC(CCC3=O)C(=O)N
OpenEye OEToolkits 3.1.0.0	Cc1c(c2ccc(cc2[nH]1)C#N)CCN3C[C@H](CCC3=O)C(=O)N
CACTVS 3.385	Cc1[nH]c2cc(ccc2c1CCN3C[CH](CCC3=O)C(N)=O)C#N
CACTVS 3.385	Cc1[nH]c2cc(ccc2c1CCN3C[C@H](CCC3=O)C(N)=O)C#N
ACDLabs 14.52	NC(=O)C1CCC(=O)N(CCc2c3ccc(C#N)cc3[NH]c2C)C1

Name:

(3S)-1-[2-(6-cyano-2-methyl-1H-indol-3-yl)ethyl]-6-oxopiperidine-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).