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BioLiP

PDB CCD ID: WBR
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N5
InChI: InChI=1S/C24H25N5/c1-5-18-19(16-12-8-6-9-13-16)20(17-14-10-7-11-15-17)21(23-26-28-29-27-23)22(25-18)24(2,3)4/h6-15H,5H2,1-4H3,(H,26,27,28,29)
InChIKey: ZADOXTBXBOBHNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1nc(CC)c(c2ccccc2)c(c1c1nnn[NH]1)c1ccccc1
OpenEye OEToolkits 2.0.7CCc1c(c(c(c(n1)C(C)(C)C)c2[nH]nnn2)c3ccccc3)c4ccccc4
CACTVS 3.385CCc1nc(c(c2[nH]nnn2)c(c3ccccc3)c1c4ccccc4)C(C)(C)C
Name:(3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine
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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