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- ChemComp-S2N: S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S2N
NameName: S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate

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Chemical information

Composition
Formula: C24H47N2O9PS / Number of atoms: 84 / Formula weight: 570.677 / Formal charge: 0
Others

3i3a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S2N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I3A
History
Create componentJul 7, 2009
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC)CC(O)CCCCCCCCC
CACTVS 3.341CCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)OC
OpenEye OEToolkits 1.5.0CCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OC)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)OC
OpenEye OEToolkits 1.5.0CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)OC)O)O

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InChI

InChI 1.03InChI=1S/C24H47N2O9PS/c1-5-6-7-8-9-10-11-12-19(27)17-21(29)37-16-15-25-20(28)13-14-26-23(31)22(30)24(2,3)18-35-36(32,33)34-4/h19,22,27,30H,5-18H2,1-4H3,(H,25,28)(H,26,31)(H,32,33)/t19-,22+/m1/s1

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InChIKey

InChI 1.03RYLXPSVPJNKBKQ-KNQAVFIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate
OpenEye OEToolkits 1.5.0S-[2-[3-[[(2R)-2-hydroxy-4-(hydroxy-methoxy-phosphoryl)oxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxydodecanethioate

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PDB entries

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PDB-3i3a:
Structural Basis for the Sugar Nucleotide and Acyl Chain Selectivity of Leptospira interrogans LpxA

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