BioLiP

PDB

BioLiP

PDB CCD ID:

E4C

Number of entries in BioLiP:

Chemical formula:

C22 H30 N6 O

InChI:

InChI=1S/C22H30N6O/c1-22(2,3)17-9-7-16(8-10-17)14-23-20-25-21-24-18(13-19(29)28(21)26-20)15-27-11-5-4-6-12-27/h7-10H,4-6,11-15H2,1-3H3,(H,23,26)

InChIKey:

OMZHFYCGCCKSTE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)(C)c1ccc(cc1)CNc1nc2N=C(CC(=O)n2n1)CN1CCCCC1
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)CC(=N3)CN4CCCCC4
CACTVS 3.385	CC(C)(C)c1ccc(CNc2nn3C(=O)CC(=Nc3n2)CN4CCCCC4)cc1

Name:

(8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one

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).