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BioLiP

PDB CCD ID: WZ8
Number of entries in BioLiP: 2
Chemical formula: C23 H28 N8 O
InChI: InChI=1S/C23H28N8O/c1-16(2)19-15-27-31-21(19)28-23(32-18-8-5-10-24-14-18)29-22(31)25-13-17-7-3-4-9-20(17)30-12-6-11-26-30/h3-4,6-7,9,11-12,15-16,18,24H,5,8,10,13-14H2,1-2H3,(H,25,28,29)/t18-/m1/s1
InChIKey: LSGRZENCFIIHNV-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)O[C@@H]5CCCNC5
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[CH]5CCCNC5)nc12
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3n4cccn4)nc(O[C@@H]5CCCNC5)nc12
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(nc2NCc3ccccc3n4cccn4)OC5CCCNC5
Name:2-[(3R)-piperidin-3-yl]oxy-8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
ZINC: ZINC000206084185
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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