BioLiP

PDB

BioLiP

PDB CCD ID:

FKB

Number of entries in BioLiP:

Chemical formula:

C14 H19 N9 O

InChI:

InChI=1S/C14H19N9O/c15-7-8(11(16)24)6-10-19-14-21-13(20-12(17)23(14)22-10)18-9-4-2-1-3-5-9/h8-9H,1-6H2,(H2,16,24)(H3,17,18,19,20,21,22)/t8-/m1/s1

InChIKey:

PQPBZNWOHODPRV-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1CCC(CC1)Nc2nc(n3c(n2)nc(n3)CC(C#N)C(=O)N)N
OpenEye OEToolkits 2.0.6	C1CCC(CC1)Nc2nc(n3c(n2)nc(n3)C[C@H](C#N)C(=O)N)N
CACTVS 3.385	NC(=O)[CH](Cc1nn2c(N)nc(NC3CCCCC3)nc2n1)C#N
CACTVS 3.385	NC(=O)[C@H](Cc1nn2c(N)nc(NC3CCCCC3)nc2n1)C#N

Name:

(2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide

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).