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BioLiP

PDB CCD ID: WAL
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N8
InChI: InChI=1S/C19H22N8/c1-4-13(2)11-17-24-25-18-12-14(7-10-27(17)18)15-5-8-20-19(22-15)23-16-6-9-21-26(16)3/h5-10,12-13H,4,11H2,1-3H3,(H,20,22,23)/t13-/m0/s1
InChIKey: ZKROPNQERHXKAI-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C)Cc1nnc2n1ccc(c2)c3ccnc(n3)Nc4ccnn4C
CACTVS 3.385CC[C@H](C)Cc1nnc2cc(ccn12)c3ccnc(Nc4ccnn4C)n3
OpenEye OEToolkits 2.0.7CC[C@H](C)Cc1nnc2n1ccc(c2)c3ccnc(n3)Nc4ccnn4C
CACTVS 3.385CC[CH](C)Cc1nnc2cc(ccn12)c3ccnc(Nc4ccnn4C)n3
ACDLabs 12.01Cn1nccc1Nc1nccc(n1)c1cc2nnc(CC(C)CC)n2cc1
Name:(4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
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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