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BioLiP

PDB CCD ID: XLL
Number of entries in BioLiP: 1
Chemical formula: C18 H17 Cl N4 O
InChI: InChI=1S/C18H17ClN4O/c1-18(2,3)13-8-14(19)11(9-20)7-16(13)24-10-15-12-5-4-6-21-17(12)23-22-15/h4-8H,10H2,1-3H3,(H,21,22,23)
InChIKey: IGVXALUESOTNEK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1cc(Cl)c(C#N)cc1OCc1n[NH]c2ncccc21
CACTVS 3.385CC(C)(C)c1cc(Cl)c(cc1OCc2n[nH]c3ncccc23)C#N
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(cc1OCc2c3cccnc3[nH]n2)C#N)Cl
Name:4-tert-butyl-2-chloro-5-[(1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]benzonitrile
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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