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- ChemComp-6W5: [(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6W5
NameName: [(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate

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Chemical information

Composition
Formula: C14H26N3O8P / Number of atoms: 52 / Formula weight: 395.345 / Formal charge: 0
Others

5kof

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6W5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KOF
History
Create componentJul 8, 2016
Initial releaseJan 24, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)C=C
OpenEye OEToolkits 2.0.5CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCNC(=O)C=C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCNC(=O)C=C
OpenEye OEToolkits 2.0.5CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCNC(=O)C=C)O

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InChI

InChI 1.03InChI=1S/C14H26N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h4,12,20H,1,5-9H2,2-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m1/s1

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InChIKey

InChI 1.03BHBIKTJIKWGGMD-GFCCVEGCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[(3~{S})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(prop-2-enoylamino)ethylamino]propyl]amino]butyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5kof:
Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabB, and Acyl Carrier Protein, AcpP

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