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BioLiP Library

PDB CCD ID: 0WF
Number of entries in BioLiP: 2
Chemical formula: C21 H25 N5 O2
InChI: InChI=1S/C21H25N5O2/c1-14(25-12-17(13-25)28-16-9-3-2-4-10-16)19-23-20-18(21(27)24-19)11-22-26(20)15-7-5-6-8-15/h2-4,9-11,14-15,17H,5-8,12-13H2,1H3,(H,23,24,27)/t14-/m1/s1
InChIKey: KKFKLLKJGDFZBA-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)Oc5ccccc5
CACTVS 3.370C[CH](N1C[CH](C1)Oc2ccccc2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
OpenEye OEToolkits 1.7.6CC(C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)Oc5ccccc5
ACDLabs 12.01O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(Oc4ccccc4)C5)C
CACTVS 3.370C[C@@H](N1C[C@H](C1)Oc2ccccc2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5
Name:1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
ChEMBL: CHEMBL2180072
ZINC: ZINC000072315711
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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