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- ChemComp-AWB: [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino... -

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Basic information

EntryDatabase: PDB chemical components / ID: AWB
NameName: [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 3-methylbutanoate

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Chemical information

Composition
Formula: C28H40N2O9 / Number of atoms: 79 / Formula weight: 548.625 / Formal charge: 0
Others

5ae3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AWB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AE3
History
Create componentAug 28, 2015
Initial releaseSep 9, 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

CACTVS 3.385CCCCCC[CH]1[CH](OC(=O)CC(C)C)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O
OpenEye OEToolkits 1.7.6CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C

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SMILES CANONICAL

CACTVS 3.385CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O
OpenEye OEToolkits 1.7.6CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C

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InChI

InChI 1.03InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1

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InChIKey

InChI 1.03UIFFUZWRFRDZJC-SBOOETFBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 3-methylbutanoate

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PDB entries

Showing all 6 items

PDB-5ae3:
Ether Lipid-Generating Enzyme AGPS in complex with antimycin A

PDB-8ab7:
Complex III2 from Yarrowia lipolytica, atovaquone and antimycin A bound

PDB-8abh:
Complex III2 from Yarrowia lipolytica, antimycin A bound, b-position

PDB-8abi:
Complex III2 from Yarrowia lipolytica,antimycin A bound, int-position

PDB-8abj:
Complex III2 from Yarrowia lipolytica, antimycin A bound, c-position

PDB-8abl:
Complex III2 from Yarrowia lipolytica, with decylubiquinol and antimycin A, consensus refinement

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