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BioLiP Library

PDB CCD ID: VLY
Number of entries in BioLiP: 1
Chemical formula: C20 H18 N4 O S
InChI: InChI=1S/C20H18N4OS/c1-14(15-9-5-3-6-10-15)26-20-22-18-17(13-21-23(18)2)19(25)24(20)16-11-7-4-8-12-16/h3-14H,1-2H3/t14-/m1/s1
InChIKey: JNPNRKXZLIGUCT-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
CACTVS 3.385C[C@@H](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7CC(c1ccccc1)SC2=Nc3c(cnn3C)C(=O)N2c4ccccc4
ACDLabs 12.01C2(=O)N(c1ccccc1)C(=Nc3c2cnn3C)SC(C)c4ccccc4
CACTVS 3.385C[CH](SC1=Nc2n(C)ncc2C(=O)N1c3ccccc3)c4ccccc4
Name:1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL4876602
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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