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BioLiP

PDB CCD ID: Y4R
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N4 O2
InChI: InChI=1S/C21H24N4O2/c1-14-9-18(16(21(2,3)4)10-15(14)11-22)26-13-19-24-17(12-23)20(27-19)25-7-5-6-8-25/h9-10H,5-8,13H2,1-4H3
InChIKey: GBMGUCHLAAQNIR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(OCc2oc(N3CCCC3)c(n2)C#N)c(cc1C#N)C(C)(C)C
ACDLabs 12.01CC(C)(C)c1cc(C#N)c(C)cc1OCc1nc(C#N)c(o1)N1CCCC1
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C#N)C(C)(C)C)OCc2nc(c(o2)N3CCCC3)C#N
Name:2-[(2-tert-butyl-4-cyano-5-methylphenoxy)methyl]-5-(pyrrolidin-1-yl)-1,3-oxazole-4-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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