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- ChemComp-5X8: S-adenosyl-L-cysteine -

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Basic information

EntryDatabase: PDB chemical components / ID: 5X8
NameName: S-adenosyl-L-cysteine

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Chemical information

Composition
Formula: C13H18N6O5S / Number of atoms: 43 / Formula weight: 370.384 / Formal charge: 0
Others

5few

Type: L-peptide linking / PDB classification: ATOMP / Three letter code: 5X8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FEW
History
Create componentDec 17, 2015
Initial releaseApr 6, 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 3.385N[CH](CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCC(C(=O)O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 2.0.4c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC[C@@H](C(=O)O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1

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InChIKey

InChI 1.03RVFHZLGRQFCOKV-MACXSXHHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(2~{R})-3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-azanyl-propanoic acid

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PDB entries

Showing all 4 items

PDB-5few:
HydE from T. maritima in complex with S-adenosyl-L-cysteine (final product)

PDB-5ff0:
HydE from T. maritima in complex with S-adenosyl-L-cysteine and methionine

PDB-7o1t:
Fe(CO)2CNCl species bound [HydE from T. Maritima

PDB-7o25:
Complex-B bound [FeFe]-hydrogenase maturase HydE from T. maritima (reaction triggered in the crystal)

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