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BioLiP

PDB CCD ID: P2X
Number of entries in BioLiP: 2
Chemical formula: C16 H16 N6 O
InChI: InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3cc(O)ccc3n4)C(C)C)N
OpenEye OEToolkits 1.7.6CC(C)n1c2c(c(n1)c3cc4cc(ccc4[nH]3)O)c(ncn2)N
CACTVS 3.370CC(C)n1nc(c2[nH]c3ccc(O)cc3c2)c4c(N)ncnc14
Name:2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
ChEMBL: CHEMBL1241674
ZINC: ZINC000036056301
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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