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BioLiP

PDB CCD ID: X7G
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N8 O
InChI: InChI=1S/C20H22N8O/c1-13-15(9-27-11-17(29)12-27)10-28(25-13)19-5-6-21-20(24-19)23-16-3-4-18-14(7-16)8-22-26(18)2/h3-8,10,17,29H,9,11-12H2,1-2H3,(H,21,23,24)
InChIKey: FFTGDASJRVPWKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)cnn4C)CN5CC(C5)O
ACDLabs 12.01n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc5cc4cnn(c4cc5)C
CACTVS 3.385Cn1ncc2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
Name:1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
ChEMBL: CHEMBL3622959
ZINC: ZINC000169709013
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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