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BioLiP Library

PDB CCD ID: 99M
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N7 O3
InChI: InChI=1S/C26H29N7O3/c1-4-12-32-24(34)20-17-27-25(28-18-8-10-19(11-9-18)31-13-15-36-16-14-31)30-23(20)33(32)22-7-5-6-21(29-22)26(2,3)35/h4-11,17,35H,1,12-16H2,2-3H3,(H,27,28,30)
InChIKey: TVOBVNNUECNRHY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)c1cccc(n1)N2N(CC=C)C(=O)c3cnc(Nc4ccc(cc4)N5CCOCC5)nc23
OpenEye OEToolkits 2.0.6CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(cc4)N5CCOCC5)C(=O)N2CC=C)O
ACDLabs 12.01c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4ccc(cc4)N5CCOCC5)C\C=C)C(C)(O)C
Name:1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo [3,4-d]pyrimidin-3-one;
RAC-IV-050
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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