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- ChemComp-DYF: [(3~{R})-2,2-dimethyl-4-[[3-[2-[[(~{E})-oct-2-enoyl]amino]ethylam... -

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Basic information

EntryDatabase: PDB chemical components / ID: DYF
NameName: [(3~{R})-2,2-dimethyl-4-[[3-[2-[[(~{E})-oct-2-enoyl]amino]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

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Chemical information

Composition
Formula: C19H36N3O8P / Number of atoms: 67 / Formula weight: 465.478 / Formal charge: 0
Others

6kxf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DYF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KXF
History
Create componentSep 19, 2019
Initial releaseMay 6, 2020
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 3.385CCCCCC=CC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCC=CC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCC\C=C\C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCC/C=C/C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C19H36N3O8P/c1-4-5-6-7-8-9-15(23)20-12-13-21-16(24)10-11-22-18(26)17(25)19(2,3)14-30-31(27,28)29/h8-9,17,25H,4-7,10-14H2,1-3H3,(H,20,23)(H,21,24)(H,22,26)(H2,27,28,29)/b9-8+/t17-/m0/s1

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InChIKey

InChI 1.03KFHBREMVHHVYJE-IJDCCNJMSA-N

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PDB entries

Showing all 2 items

PDB-6kxf:
The ishigamide ketosynthase/chain length factor

PDB-7l4l:
Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabF, and C8-crypto Acyl Carrier Protein, AcpP

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