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- ChemComp-EU9: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: EU9
NameName: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3R)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium

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Chemical information

Composition
Formula: C21H26N7O7S / Number of atoms: 62 / Formula weight: 520.539 / Formal charge: 1
Others

6ltv

Type: non-polymer / PDB classification: HETAIN / Three letter code: EU9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LTV
History
Create componentJan 24, 2020
Initial releaseOct 21, 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

CACTVS 3.385N[CH](CC[S+](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C[S+](CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N(=O)=O

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SMILES CANONICAL

CACTVS 3.385N[C@H](CC[S@@+](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C[S+](CC[C@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N(=O)=O

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InChI

InChI 1.03InChI=1S/C21H25N7O7S/c22-12(21(31)32)5-6-36(7-11-3-1-2-4-13(11)28(33)34)8-14-16(29)17(30)20(35-14)27-10-26-15-18(23)24-9-25-19(15)27/h1-4,9-10,12,14,16-17,20,29-30H,5-8,22H2,(H2-,23,24,25,31,32)/p+1/t12-,14-,16-,17-,20-,36-/m1/s1

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InChIKey

InChI 1.03UTGYKEAAXXLVQJ-OUPAZNFWSA-O

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PDB entries

Showing all 2 items

PDB-6ltv:
Crystal Structure of I122A/I330A variant of S-adenosylmethionine synthetase from Cryptosporidium hominis in complex with ONB-SAM (2-nitro benzyme S-adenosyl-methionine)

PDB-7p84:
Crystal structure of L147A/I351A variant of S-adenosylmethionine synthetase from Methanocaldococcus jannaschii in complex with ONB-SAM (2-nitro benzyme S-adenosyl-methionine)

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