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- ChemComp-GC5: S-[2-[3-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]am... -

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Basic information

EntryDatabase: PDB chemical components / ID: GC5
NameName: S-[2-[3-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (Z)-hex-2-enethioate

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Chemical information

Composition
Formula: C17H31N2O8PS / Number of atoms: 60 / Formula weight: 454.475 / Formal charge: 0
Others

7qv0

PNS

Type: non-polymer / PDB classification: HETAIN / Three letter code: GC5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QV0 / Parent comp.: PNS
History
Create componentJan 28, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 1, 2023
Modify descriptorMar 23, 2023
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 3.385CCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.06InChI=1S/C17H31N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h6-7,15,22H,4-5,8-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/b7-6-/t15-/m0/s1

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InChIKey

InChI 1.06IGFUSVMDVYHKKE-XHPSBEMXSA-N

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PDB entries

Showing all 1 items

PDB-7qv0:
Covalent complex between Scalindua brodae amxFabZ and amxACP

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