BioLiP

PDB

BioLiP

PDB CCD ID:

CCX

Number of entries in BioLiP:

Chemical formula:

C28 H28 N6 O

InChI:

InChI=1S/C28H28N6O/c29-15-19-7-8-26-25(14-19)20(17-31-26)4-1-2-11-34-12-9-22(10-13-34)33-28(35)24-6-3-5-23-21(16-30)18-32-27(23)24/h3,5-8,14,17-18,22,31-32H,1-2,4,9-13H2,(H,33,35)

InChIKey:

GVZDPXYOJHKYRC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C(NC1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1)c4cccc5c(c[nH]c45)C#N
OpenEye OEToolkits 1.7.0	c1cc2c(c[nH]c2c(c1)C(=O)NC3CCN(CC3)CCCCc4c[nH]c5c4cc(cc5)C#N)C#N
ACDLabs 12.01	N#Cc2c1cccc(c1nc2)C(=O)NC5CCN(CCCCc4c3cc(C#N)ccc3nc4)CC5

Name:

3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide;
3-Cyano-1H-indole-7-carboxylic acid {1-[4-(5-cyano-1H-indol-3-yl)-butyl]-piperidin-4-yl}-amide

ZINC:

ZINC000058632194

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).