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BioLiP

PDB CCD ID: YNI
Number of entries in BioLiP: 1
Chemical formula: C21 H22 Cl N5 O2
InChI: InChI=1S/C21H22ClN5O2/c1-21(2,3)14-6-13(9-23)15(22)7-18(14)29-11-19-24-10-17(27(19)4)16-8-20(28-5)26-12-25-16/h6-8,10,12H,11H2,1-5H3
InChIKey: MHARPWJFOLFXQR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)c3cc(ncn3)OC)Cl)C#N
ACDLabs 12.01Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C)C)c1cc(OC)ncn1
CACTVS 3.385COc1cc(ncn1)c2cnc(COc3cc(Cl)c(cc3C(C)(C)C)C#N)n2C
Name:5-tert-butyl-2-chloro-4-{[(5M)-5-(6-methoxypyrimidin-4-yl)-1-methyl-1H-imidazol-2-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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