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- ChemComp-UUX: (2R,3S,4S)-6-benzyl-2-tert-butyl-5-methyl-4-phenyl-3-(1H-tetrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: UUX
NameName: (2R,3S,4S)-6-benzyl-2-tert-butyl-5-methyl-4-phenyl-3-(1H-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine

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Chemical information

Composition
Formula: C24H29N5 / Number of atoms: 58 / Formula weight: 387.521 / Formal charge: 0
Others

7fy4

Type: non-polymer / PDB classification: HETAIN / Three letter code: UUX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FY4
History
Create componentMay 9, 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(Cc2ccccc2)=C(C)C(C1c1nnn[NH]1)c1ccccc1
CACTVS 3.385CC1=C(Cc2ccccc2)N[CH]([CH]([CH]1c3ccccc3)c4[nH]nnn4)C(C)(C)C
OpenEye OEToolkits 2.0.7CC1=C(NC(C(C1c2ccccc2)c3[nH]nnn3)C(C)(C)C)Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC1=C(Cc2ccccc2)N[C@H]([C@H]([C@H]1c3ccccc3)c4[nH]nnn4)C(C)(C)C
OpenEye OEToolkits 2.0.7CC1=C(NC(C(C1c2ccccc2)c3[nH]nnn3)C(C)(C)C)Cc4ccccc4

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InChI

InChI 1.06InChI=1S/C24H29N5/c1-16-19(15-17-11-7-5-8-12-17)25-22(24(2,3)4)21(23-26-28-29-27-23)20(16)18-13-9-6-10-14-18/h5-14,20-22,25H,15H2,1-4H3,(H,26,27,28,29)/t20-,21+,22-/m1/s1

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InChIKey

InChI 1.06DVXCHZGZZPDKCD-BHIFYINESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S,4S)-6-benzyl-2-tert-butyl-5-methyl-4-phenyl-3-(1H-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine
OpenEye OEToolkits 2.0.72-~{tert}-butyl-5-methyl-4-phenyl-6-(phenylmethyl)-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-1,2,3,4-tetrahydropyridine

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PDB entries

Showing all 2 items

PDB-7fy4:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)C)Cc1ccccc1)C(C)(C)C with IC50=0.0608835 microM

PDB-7fyu:
Crystal Structure of human FABP4 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)C)Cc1ccccc1)C(C)(C)C with IC50=0.176219 microM

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