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BioLiP

PDB CCD ID: XHU
Number of entries in BioLiP: 1
Chemical formula: C23 H16 Cl F N4 O2
InChI: InChI=1S/C23H16ClFN4O2/c24-19-10-22(30-12-21-16-2-1-7-27-23(16)29-28-21)18(8-13(19)11-26)17-9-15(5-6-20(17)25)31-14-3-4-14/h1-2,5-10,14H,3-4,12H2,(H,27,28,29)
InChIKey: IOUGAUHAXLNXLM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(n[nH]c2nc1)COc3cc(c(cc3c4cc(ccc4F)OC5CC5)C#N)Cl
CACTVS 3.385Fc1ccc(OC2CC2)cc1c3cc(C#N)c(Cl)cc3OCc4n[nH]c5ncccc45
ACDLabs 12.01Fc1ccc(OC2CC2)cc1c1cc(C#N)c(Cl)cc1OCc1n[NH]c2ncccc21
Name:(1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy][1,1'-biphenyl]-3-carbonitrile
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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