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- ChemComp-SHT: O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE -

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Basic information

EntryDatabase: PDB chemical components / ID: SHT
NameName: O-phosphono-N-{(2E)-7-[(2-sulfoethyl)dithio]hept-2-enoyl}-L-threonine

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Chemical information

Composition
Formula: C13H24NO10PS3 / Number of atoms: 52 / Formula weight: 481.499 / Formal charge: 0
Others

1hbm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SHT / Model coordinates PDB-ID: 1HBM
History
Create componentApr 26, 2001
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(O)CCSSCCCC\C=C\C(=O)NC(C(=O)O)C(OP(=O)(O)O)C
CACTVS 3.341C[CH](O[P](O)(O)=O)[CH](NC(=O)C=CCCCCSSCC[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)/C=C/CCCCSSCC[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C13H24NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h4,6,10,12H,2-3,5,7-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/b6-4+/t10-,12+/m1/s1

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InChIKey

InChI 1.03CVQZOMWKHKTFCZ-UIALCFJWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04O-phosphono-N-{(2E)-7-[(2-sulfoethyl)disulfanyl]hept-2-enoyl}-L-threonine
OpenEye OEToolkits 1.5.0(2S,3R)-3-phosphonooxy-2-[7-(2-sulfoethyldisulfanyl)hept-2-enoylamino]butanoic acid

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PDB entries

Showing all 6 items

PDB-1hbm:
METHYL-COENZYME M REDUCTASE ENZYME PRODUCT COMPLEX

PDB-3m32:
Structural Insight into Methyl-Coenzyme M Reductase Chemistry using Coenzyme B Analogues

PDB-8s7v:
Methyl-coenzyme M reductase activation complex binding to the A2 component

PDB-8s7x:
Methyl-coenzyme M reductase activation complex without the A2 component

PDB-9ecn:
M. acetivorans MCR containing a 2-methylglutamine modification

PDB-9h1l:
Methyl-coenzyme M reductase activation complex binding to the A2 component after incubation with ATP

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