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- ChemComp-WBR: (3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: WBR
NameName: (3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine

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Chemical information

Composition
Formula: C24H25N5 / Number of atoms: 54 / Formula weight: 383.489 / Formal charge: 0
Others

7fz0

Type: non-polymer / PDB classification: HETAIN / Three letter code: WBR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZ0
History
Create componentMay 10, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC(C)(C)c1nc(CC)c(c2ccccc2)c(c1c1nnn[NH]1)c1ccccc1
CACTVS 3.385CCc1nc(c(c2[nH]nnn2)c(c3ccccc3)c1c4ccccc4)C(C)(C)C
OpenEye OEToolkits 2.0.7CCc1c(c(c(c(n1)C(C)(C)C)c2[nH]nnn2)c3ccccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CCc1nc(c(c2[nH]nnn2)c(c3ccccc3)c1c4ccccc4)C(C)(C)C
OpenEye OEToolkits 2.0.7CCc1c(c(c(c(n1)C(C)(C)C)c2[nH]nnn2)c3ccccc3)c4ccccc4

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InChI

InChI 1.06InChI=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)

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InChIKey

InChI 1.06ZADOXTBXBOBHNJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3P)-2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine
OpenEye OEToolkits 2.0.72-~{tert}-butyl-6-ethyl-4,5-diphenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridine

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PDB entries

Showing all 1 items

PDB-7fz0:
Crystal Structure of human FABP4 in complex with 2-tert-butyl-6-ethyl-4,5-diphenyl-3-(1H-tetrazol-5-yl)pyridine, i.e. SMILES N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)c1ccccc1)CC)C(C)(C)C with IC50=0.0259709 microM

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