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- ChemComp-HY8: (2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: HY8
NameName: (2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{S},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino] ...Name: (2~{S})-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{S},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acid

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Chemical information

Composition
Formula: C27H38N12O9 / Number of atoms: 86 / Formula weight: 674.666 / Formal charge: 0
Others

6qdx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HY8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QDX
History
Create componentJan 3, 2019
Initial releaseMar 27, 2019
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](CCN(CCCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(O)=O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCCNc4c5c(ncn4)n(cn5)C6C(C(C(O6)CO)O)O)CCC(C(=O)O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCN(CCCNc1ncnc2n(cnc12)[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)C[C@@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@@H](O3)CN(CCCNc4c5c(ncn4)n(cn5)[C@@H]6[C@@H]([C@@H]([C@@H](O6)CO)O)O)CC[C@@H](C(=O)O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C27H38N12O9/c28-12(27(45)46)2-5-37(6-13-17(41)19(43)25(47-13)38-10-35-15-21(29)31-8-33-23(15)38)4-1-3-30-22-16-24(34-9-32-22)39(11-36-16)26-20(44)18(42)14(7-40)48-26/h8-14,17-20,25-26,40-44H,1-7,28H2,(H,45,46)(H2,29,31,33)(H,30,32,34)/t12-,13-,14-,17+,18+,19+,20+,25+,26-/m0/s1

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InChIKey

InChI 1.03BNMNWGQODJWABC-JIDNCIPASA-N

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PDB entries

Showing all 1 items

PDB-6qdx:
Structure of E.coli RlmJ in complex with a bisubstrate analogue (BA4)

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