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- ChemComp-GEK: (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyte... -

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Basic information

EntryDatabase: PDB chemical components / ID: GEK
NameName: (2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)sulfonio]
Synonyms: CARBOXY-S-ADENOSYLMETHIONINE

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Chemical information

Composition
Formula: C16H22N6O7S / Number of atoms: 52 / Formula weight: 442.447 / Formal charge: 0
Others

4gek

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GEK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GEK
History
Create componentAug 29, 2012
Other modificationOct 5, 2012
Modify nameJun 11, 2013
Modify synonymsJun 5, 2020
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 12.01[O-]C(=O)C[S+](CCC(C([O-])=O)[NH3+])CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](C[S+](CC[CH]([NH3+])C([O-])=O)CC([O-])=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C[S+](CCC(C(=O)[O-])[NH3+])CC(=O)[O-])O)O)N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[S@+](CC[C@H]([NH3+])C([O-])=O)CC([O-])=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[S@+](CC[C@@H](C(=O)[O-])[NH3+])CC(=O)[O-])O)O)N

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InChI

InChI 1.03InChI=1S/C16H22N6O7S/c17-7(16(27)28)1-2-30(4-9(23)24)3-8-11(25)12(26)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,25-26H,1-4,17H2,(H3-,18,19,20,23,24,27,28)/t7-,8+,11+,12+,15+,30-/m0/s1

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InChIKey

InChI 1.03VFFTYSZNZJBRBG-HEOPWLPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)sulfonio]-2-ammoniobutanoate
OpenEye OEToolkits 1.7.6(2S)-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-oxidanidyl-2-oxidanylidene-ethyl)sulfonio]-2-azaniumyl-butanoate

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PDB entries

Showing all 6 items

PDB-4gek:
Crystal Structure of wild-type CmoA from E.coli

PDB-4iwn:
Crystal structure of a putative methyltransferase CmoA in complex with a novel SAM derivative

PDB-4qnu:
Crystal structure of CmoB bound with Cx-SAM in P21212

PDB-4qnv:
Crystal structure of Cx-SAM bound CmoB from E. coli in P6122

PDB-7cta:
Crystal structure of Cx-SAM bound CmoB from Vibrio vulnificus

PDB-8yf3:
DNA cytosine C5-carboxymethyltransferase in complex with Cx-SAM

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