BioLiP

PDB

BioLiP

PDB CCD ID:

D79

Number of entries in BioLiP:

Chemical formula:

C18 H16 N8 O

InChI:

InChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9,27H,5-6H2,1-2H3

InChIKey:

RWHNPVAUZAQFAE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1
OpenEye OEToolkits 2.0.7	Cc1cc(n2c(n1)nc(n2)CCc3cc(n4c(n3)c5cccnc5n4)O)C

Name:

4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol

ChEMBL:

CHEMBL4469155

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).