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- ChemComp-6VG: ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6VG
NameName: ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate

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Chemical information

Composition
Formula: C13H25N2O8PS / Number of atoms: 50 / Formula weight: 400.385 / Formal charge: 0
Others

5kp8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6VG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KP8
History
Create componentJul 5, 2016
Initial releaseAug 31, 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

CACTVS 3.385CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.5CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1

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InChIKey

InChI 1.03AJFWMDFTVVFMHY-NSHDSACASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] ethanethioate

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PDB entries

Showing all 4 items

PDB-5kp8:
Crystal Structure of the Curacin Biosynthetic Pathway HMG Synthase in Complex with Acetyl Donor-ACP

PDB-9ctn:
Modifying region of EcPKS2 - acetylated dataset

PDB-9cto:
Full length EcPKS2 - acylated dataset with three ACP positions

PDB-9ka6:
Crystal structure of beta-ketoacyl-ACP synthase FabH C112Q in complex with acyl-ACP from E. coli

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