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- ChemComp-1Q5: 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Q5
NameName: 3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine

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Chemical information

Composition
Formula: C21H30N2O / Number of atoms: 54 / Formula weight: 326.476 / Formal charge: 0
Others

4k5y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Q5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K5Y
History
Create componentApr 24, 2013
Initial releaseJul 17, 2013
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 12.01O(c1c(cc(cc1C)C)C)c2nc(cc(c2C)NC(CC)CC)C
CACTVS 3.370CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
OpenEye OEToolkits 1.7.6CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C

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SMILES CANONICAL

CACTVS 3.370CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
OpenEye OEToolkits 1.7.6CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C

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InChI

InChI 1.03InChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23)

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InChIKey

InChI 1.03VIZBSVDBNLAVAW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine
OpenEye OEToolkits 1.7.63,6-dimethyl-N-pentan-3-yl-2-(2,4,6-trimethylphenoxy)pyridin-4-amine

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PDB entries

Showing all 2 items

PDB-4k5y:
Crystal structure of human corticotropin-releasing factor receptor 1 (CRF1R) in complex with the antagonist CP-376395

PDB-4z9g:
Crystal structure of human corticotropin-releasing factor receptor 1 (CRF1R) in complex with the antagonist CP-376395 in a hexagonal setting with translational non-crystallographic symmetry

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