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- ChemComp-NX8: (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: NX8
NameName: (2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-(piperidin-4-ylmethyl)oxolane-2-carboxamide

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Chemical information

Composition
Formula: C16H23N7O4 / Number of atoms: 50 / Formula weight: 377.398 / Formal charge: 0
Others

6ttx

Type: non-polymer / PDB classification: HETAIN / Three letter code: NX8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TTX
History
Create componentJan 2, 2020
Initial releaseMar 4, 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]([CH](O)[CH]3O)C(=O)NCC4CCNCC4
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCC4CCNCC4)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC4CCNCC4
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCC4CCNCC4)O)O)N

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InChI

InChI 1.03InChI=1S/C16H23N7O4/c17-13-9-14(21-6-20-13)23(7-22-9)16-11(25)10(24)12(27-16)15(26)19-5-8-1-3-18-4-2-8/h6-8,10-12,16,18,24-25H,1-5H2,(H,19,26)(H2,17,20,21)/t10-,11+,12-,16+/m0/s1

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InChIKey

InChI 1.03QORMXDVXCHKGRB-MEQWQQMJSA-N

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PDB entries

Showing all 1 items

PDB-6ttx:
Crystal structure of the human METTL3-METTL14 complex bound to Compound 5 (ASI_M3M_051)

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