BioLiP

PDB

BioLiP

PDB CCD ID:

NNN

Number of entries in BioLiP:

Chemical formula:

C19 H26 N6 O

InChI:

InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

InChIKey:

SQUNOCMDMIQIQK-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC[CH](CO)Nc1nc(NCc2ccccc2)n3ncc(C(C)C)c3n1
CACTVS 3.341	CC[C@H](CO)Nc1nc(NCc2ccccc2)n3ncc(C(C)C)c3n1
OpenEye OEToolkits 1.5.0	CC[C@H](CO)Nc1nc2c(cnn2c(n1)NCc3ccccc3)C(C)C
ACDLabs 10.04	n2c1c(cnn1c(nc2NC(CC)CO)NCc3ccccc3)C(C)C
OpenEye OEToolkits 1.5.0	CCC(CO)Nc1nc2c(cnn2c(n1)NCc3ccccc3)C(C)C

Name:

(2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

ChEMBL:

CHEMBL482193

DrugBank:

DB08285

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).