BioLiP

PDB

BioLiP

PDB CCD ID:

F7J

Number of entries in BioLiP:

Chemical formula:

C29 H32 N4 O2

InChI:

InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34)

InChIKey:

HQKLWNNRWVVUSC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(C(c1cccc(c1)C#N)=O)c5ccc2c(c(cn2C)C4CCN(C(C3CCCC3)=O)CC4)c5C
OpenEye OEToolkits 2.0.6	Cc1c(ccc2c1c(cn2C)C3CCN(CC3)C(=O)C4CCCC4)NC(=O)c5cccc(c5)C#N
CACTVS 3.385	Cn1cc(C2CCN(CC2)C(=O)C3CCCC3)c4c(C)c(NC(=O)c5cccc(c5)C#N)ccc14

Name:

3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide

ChEMBL:

CHEMBL4290728

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).