BioLiP

PDB

BioLiP

PDB CCD ID:

79T

Number of entries in BioLiP:

Chemical formula:

C24 H24 N6 O2

InChI:

InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12-

InChIKey:

GJMZWYLOARVASY-QINSGFPZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)C(=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N
OpenEye OEToolkits 2.0.5	CN(C)C(=O)C(=Cc1ccc(o1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C#N
CACTVS 3.385	CN(C)C(=O)\C(=C/c1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N

Name:

2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide

ZINC:

ZINC000584905015

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).