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- ChemComp-EFY: N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxa... -

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Basic information

EntryDatabase: PDB chemical components / ID: EFY
NameName: N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide

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Chemical information

Composition
Formula: C25H29N3O3 / Number of atoms: 60 / Formula weight: 419.516 / Formal charge: 0
Others

4efy
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EFY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EFY
History
Create componentApr 10, 2012
Initial releaseMar 16, 2016
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=C(c1cccc(c1)C(C)(C)C)NCC4(NC(=O)c2cccc3nocc23)CCCC4
CACTVS 3.370CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4nocc34
OpenEye OEToolkits 1.7.6CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCC2)NC(=O)c3cccc4c3con4

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InChI

InChI 1.03InChI=1S/C25H29N3O3/c1-24(2,3)18-9-6-8-17(14-18)22(29)26-16-25(12-4-5-13-25)27-23(30)19-10-7-11-21-20(19)15-31-28-21/h6-11,14-15H,4-5,12-13,16H2,1-3H3,(H,26,29)(H,27,30)

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InChIKey

InChI 1.03ZVPHHRCZSPAOCC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclopentyl)-2,1-benzoxazole-4-carboxamide
OpenEye OEToolkits 1.7.6N-[1-[[(3-tert-butylphenyl)carbonylamino]methyl]cyclopentyl]-2,1-benzoxazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4yq2:
Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds

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