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- ChemComp-A5S: ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butan... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: A5S
NameName: ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate

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Chemical information

Composition
Formula: C15H27N2O9PS / Number of atoms: 55 / Formula weight: 442.422 / Formal charge: 0
Others

8prv

Type: non-polymer / PDB classification: HETAIN / Three letter code: A5S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PRV
History
Create componentJul 17, 2023
Initial releaseNov 22, 2023
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 3.385CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

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InChI

InChI 1.06InChI=1S/C15H27N2O9PS/c1-10(18)8-12(20)28-7-6-16-11(19)4-5-17-14(22)13(21)15(2,3)9-26-27(23,24)25/h13,21H,4-9H2,1-3H3,(H,16,19)(H,17,22)(H2,23,24,25)/t13-/m0/s1

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InChIKey

InChI 1.06YNABGOTVLHSZGL-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-8prv:
Asymmetric unit of the yeast fatty acid synthase in the non-rotated state with ACP at the ketosreductase domain (FASamn sample)

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