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BioLiP

PDB CCD ID: XWN
Number of entries in BioLiP: 1
Chemical formula: C23 H16 Cl F N4 O2
InChI: InChI=1S/C23H16ClFN4O2/c24-19-9-23(30-12-22-16-5-6-27-11-21(16)28-29-22)18(7-13(19)10-26)17-8-15(3-4-20(17)25)31-14-1-2-14/h3-9,11,14H,1-2,12H2,(H,28,29)
InChIKey: KMNVGIIBWLMMJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(OC2CC2)cc1c3cc(C#N)c(Cl)cc3OCc4n[nH]c5cnccc45
ACDLabs 12.01Fc1ccc(OC2CC2)cc1c1cc(C#N)c(Cl)cc1OCc1n[NH]c2cnccc21
OpenEye OEToolkits 2.0.7c1cc(c(cc1OC2CC2)c3cc(c(cc3OCc4c5ccncc5[nH]n4)Cl)C#N)F
Name:(1P)-4-chloro-5'-(cyclopropyloxy)-2'-fluoro-6-[(1H-pyrazolo[3,4-c]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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