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BioLiP

PDB CCD ID: WBM
Number of entries in BioLiP: 1
Chemical formula: C21 H16 N6 O
InChI: InChI=1S/C21H16N6O/c28-18-13-17(23-16-11-12-22-25-16)24-21-19(14-7-3-1-4-8-14)20(26-27(18)21)15-9-5-2-6-10-15/h1-13,24H,(H2,22,23,25)
InChIKey: KQJFTUHJFJEMTE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1C=C(Nc2cc[nH]n2)Nc3n1nc(c4ccccc4)c3c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c(nn3c2NC(=CC3=O)Nc4cc[nH]n4)c5ccccc5
ACDLabs 12.01c1cnnc1NC5=CC(n3c(c(c(c2ccccc2)n3)c4ccccc4)N5)=O
Name:2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
ChEMBL: CHEMBL4875209
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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