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BioLiP

PDB CCD ID: WBS
Number of entries in BioLiP: 1
Chemical formula: C27 H20 N6 O2
InChI: InChI=1S/C27H20N6O2/c34-20-13-11-18(12-14-20)23-25(29-21-15-16-28-31-21)30-26-22(17-7-3-1-4-8-17)24(32-33(26)27(23)35)19-9-5-2-6-10-19/h1-16,30,34H,(H2,28,29,31)
InChIKey: JQISKVNEPAUUQB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c6c(C=5C(n2c(c(c(c1ccccc1)n2)c3ccccc3)NC=5Nc4nncc4)=O)ccc(c6)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2c(nn3c2NC(=C(C3=O)c4ccc(cc4)O)Nc5cc[nH]n5)c6ccccc6
CACTVS 3.385Oc1ccc(cc1)C2=C(Nc3cc[nH]n3)Nc4n(nc(c5ccccc5)c4c6ccccc6)C2=O
Name:6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
ChEMBL: CHEMBL4514699
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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