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BioLiP

PDB CCD ID: VMJ
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N4 O2 S
InChI: InChI=1S/C21H20N4O2S/c1-14(16-6-4-3-5-7-16)28-21-23-19-18(12-22-24(19)2)20(27)25(21)17-10-8-15(13-26)9-11-17/h3-12,14,26H,13H2,1-2H3/t14-/m1/s1
InChIKey: CXENUIKHQIZUDG-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CO
CACTVS 3.385C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4ccccc4
OpenEye OEToolkits 2.0.7CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccc(cc4)CO
CACTVS 3.385C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccc(CO)cc3)c4ccccc4
ACDLabs 12.01O=C2N(c1ccc(cc1)CO)C(=Nc3c2cnn3C)SC(C)c4ccccc4
Name:5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
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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