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- ChemComp-SAI: S-ADENOSYL-L-HOMOSELENOCYSTEINE -

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Basic information

EntryDatabase: PDB chemical components / ID: SAI
NameName: S-adenosyl-L-homoselenocysteine

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Chemical information

Composition
Formula: C14H20N6O5Se / Number of atoms: 46 / Formula weight: 431.306 / Formal charge: 0
Others

1im8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SAI / Model coordinates PDB-ID: 1IM8
History
Create componentMay 16, 2001
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(O)C(N)CC[Se]CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341N[CH](CC[Se]C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C[Se]CCC(C(=O)O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[Se]CC[C@@H](C(=O)O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

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InChIKey

InChI 1.03UVSMMLABJBJNGH-WFMPWKQPSA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-Se-[(3S)-3-amino-3-carboxypropyl]-5'-selenoadenosine
OpenEye OEToolkits 1.5.0(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylselanyl]butanoic acid

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PDB entries

Showing all 3 items

PDB-1im8:
Crystal structure of YecO from Haemophilus influenzae (HI0319), a methyltransferase with a bound S-adenosylhomocysteine

PDB-1xtp:
Structural Analysis of Leishmania major LMAJ004091AAA, a SAM-dependent methyltransferase of the DUF858/Pfam05891 family

PDB-2avn:
CRYSTAL STRUCTURE OF A UBIQUINONE/MENAQUINONE BIOSYNTHESIS METHYLTRANSFERASE-RELATED PROTEIN (TM1389) FROM THERMOTOGA MARITIMA MSB8 AT 2.35 A RESOLUTION

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