BioLiP

PDB

BioLiP

PDB CCD ID:

F48

Number of entries in BioLiP:

Chemical formula:

C21 H21 N5 O

InChI:

InChI=1S/C21H21N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h8-10,12-14H,1-7H2,(H,23,24)

InChIKey:

PLKGAHIHTTYWEV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N#CCCc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5
OpenEye OEToolkits 2.0.6	c1cc(oc1CCC#N)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4

Name:

3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile

ChEMBL:

CHEMBL4127590

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).