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BioLiP Library

PDB CCD ID: KZL
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N8 O3
InChI: InChI=1S/C18H24N8O3/c1-18(2,8-19)24-17-23-15(13(14(20)27)16-25-21-9-26(16)17)22-10-5-11(28-3)7-12(6-10)29-4/h5-7,9,22H,8,19H2,1-4H3,(H2,20,27)(H,23,24)
InChIKey: AEEITZXNPLOKQJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(CN)Nc1nc(c(c2n1cnn2)C(=O)N)Nc3cc(cc(c3)OC)OC
CACTVS 3.352COc1cc(Nc2nc(NC(C)(C)CN)n3cnnc3c2C(N)=O)cc(OC)c1
Name:5-[(2-amino-1,1-dimethylethyl)amino]-7-[(3,5-dimethoxyphenyl)amino][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
ZINC: ZINC000058660900
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)(download the PDF file).
  • 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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