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- ChemComp-E75: trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: E75
NameName: trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol

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Chemical information

Composition
Formula: C20H22N4O2 / Number of atoms: 48 / Formula weight: 350.414 / Formal charge: 0
Others

4fux

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E75 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FUX
History
Create componentJul 6, 2012
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 12.01OC4CCC(Nc1nccc(n1)c3c(onc3c2ccccc2)C)CC4
CACTVS 3.370Cc1onc(c2ccccc2)c1c3ccnc(N[CH]4CC[CH](O)CC4)n3
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)c3ccnc(n3)NC4CCC(CC4)O

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SMILES CANONICAL

CACTVS 3.370Cc1onc(c2ccccc2)c1c3ccnc(N[C@@H]4CC[C@@H](O)CC4)n3
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2)c3ccnc(n3)NC4CCC(CC4)O

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InChI

InChI 1.03InChI=1S/C20H22N4O2/c1-13-18(19(24-26-13)14-5-3-2-4-6-14)17-11-12-21-20(23-17)22-15-7-9-16(25)10-8-15/h2-6,11-12,15-16,25H,7-10H2,1H3,(H,21,22,23)/t15-,16-

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InChIKey

InChI 1.03HOQWCELNTHTYAP-WKILWMFISA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol
OpenEye OEToolkits 1.7.64-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

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PDB entries

Showing all 1 items

PDB-4fux:
Crystal Structure of the ERK2 complexed with E75

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