BioLiP

PDB

BioLiP

PDB CCD ID:

FTI

Number of entries in BioLiP:

Chemical formula:

C29 H23 N5 O

InChI:

InChI=1S/C29H23N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-11,17,20H,12-14,18-19H2

InChIKey:

KXPIURLUHSBSHE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N
CACTVS 3.341	O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N
ACDLabs 10.04	N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)Cc3cncn3Cc4ccc(C#N)cc4)CC5

Name:

1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE

ChEMBL:

CHEMBL30059

ZINC:

ZINC000013489043

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).