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BioLiP

PDB CCD ID: UW5
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N5 O2
InChI: InChI=1S/C22H23N5O2/c1-22(2,28)11-27-21-18(20(23)24-12-25-21)19(26-27)15-4-3-14-10-17(29-16-7-8-16)6-5-13(14)9-15/h3-6,9-10,12,16,28H,7-8,11H2,1-2H3,(H2,23,24,25)
InChIKey: NYCAEKAKFOSFFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)Cn1nc(c2ccc3cc(OC4CC4)ccc3c2)c5c(N)ncnc15
OpenEye OEToolkits 2.0.6CC(C)(Cn1c2c(c(n1)c3ccc4cc(ccc4c3)OC5CC5)c(ncn2)N)O
ACDLabs 12.01OC(Cn2c1ncnc(c1c(n2)c3ccc4c(c3)ccc(c4)OC5CC5)N)(C)C
Name:1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol;
UW1553
ChEMBL: CHEMBL4571877
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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