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- ChemComp-38W: N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 38W
NameName: N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine

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Chemical information

Composition
Formula: C21H22N6O / Number of atoms: 50 / Formula weight: 374.439 / Formal charge: 0
Others

4ty1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 38W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TY1
History
Create componentJul 9, 2014
Modify descriptorSep 5, 2014
Initial releaseFeb 4, 2015
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 12.01n1nc(oc1c5ccc4ncc(c2nc(ccn2)C3CC3)c4c5)NC(C)(C)C
CACTVS 3.385CC(C)(C)Nc1oc(nn1)c2ccc3[nH]cc(c4nccc(n4)C5CC5)c3c2
OpenEye OEToolkits 1.9.2CC(C)(C)Nc1nnc(o1)c2ccc3c(c2)c(c[nH]3)c4nccc(n4)C5CC5

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)Nc1oc(nn1)c2ccc3[nH]cc(c4nccc(n4)C5CC5)c3c2
OpenEye OEToolkits 1.9.2CC(C)(C)Nc1nnc(o1)c2ccc3c(c2)c(c[nH]3)c4nccc(n4)C5CC5

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InChI

InChI 1.03InChI=1S/C21H22N6O/c1-21(2,3)25-20-27-26-19(28-20)13-6-7-17-14(10-13)15(11-23-17)18-22-9-8-16(24-18)12-4-5-12/h6-12,23H,4-5H2,1-3H3,(H,25,27)

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InChIKey

InChI 1.03BQKBRLMFCCUJQA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
OpenEye OEToolkits 1.9.2N-tert-butyl-5-[3-(4-cyclopropylpyrimidin-2-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine

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PDB entries

Showing all 1 items

PDB-4ty1:
Crystal structure of human Pim-1 kinase in complex with an aminooxadiazole-indole inhibitor.

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