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- ChemComp-ZMP: S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZMP
NameName: S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate

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Chemical information

Composition
Formula: C25H49N2O8PS / Number of atoms: 86 / Formula weight: 568.704 / Formal charge: 0
Others

3ejb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ZMP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EJB
History
Create componentSep 19, 2008
Modify descriptorJun 4, 2011
Other modificationAug 16, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01OP(=O)(OCC(C(C(NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC)=O)O)(C)C)O
CACTVS 3.385CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.5CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/t23-/m1/s1

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InChIKey

InChI 1.03HDTINWYIVVMRIN-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] tetradecanethioate
OpenEye OEToolkits 2.0.5~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] tetradecanethioate

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