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- ChemComp-E7X: (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: E7X
NameName: (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate

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Chemical information

Composition
Formula: C16H25N7O6 / Number of atoms: 54 / Formula weight: 411.413 / Formal charge: 0
Others

6laz

Type: non-polymer / PDB classification: HETAIN / Three letter code: E7X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LAZ
History
Create componentNov 14, 2019
Modify model coordinates codeNov 15, 2019
Modify model coordinates codeNov 19, 2019
Initial releaseJan 1, 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 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCO)CC[CH]([NH3+])C([O-])=O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)[O-])[NH3+])CCO)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCO)CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)[O-])[NH3+])CCO)O)O)N

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InChI

InChI 1.03InChI=1S/C16H25N7O6/c17-8(16(27)28)1-2-22(3-4-24)5-9-11(25)12(26)15(29-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-26H,1-5,17H2,(H,27,28)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1

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InChIKey

InChI 1.03OHBJWDDPDJOYBP-OPYVMVOTSA-N

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PDB entries

Showing all 1 items

PDB-6laz:
the wildtype SAM-VI riboswitch bound to a N-mustard SAM analog M1

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