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BioLiP

PDB CCD ID: NNN
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.341CC[CH](CO)Nc1nc(NCc2ccccc2)n3ncc(C(C)C)c3n1
CACTVS 3.341CC[C@H](CO)Nc1nc(NCc2ccccc2)n3ncc(C(C)C)c3n1
OpenEye OEToolkits 1.5.0CC[C@H](CO)Nc1nc2c(cnn2c(n1)NCc3ccccc3)C(C)C
ACDLabs 10.04n2c1c(cnn1c(nc2NC(CC)CO)NCc3ccccc3)C(C)C
OpenEye OEToolkits 1.5.0CCC(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, Peter L 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).

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