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- ChemComp-6UT: [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-puri... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6UT
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~
Synonyms: L-Trp-G

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Chemical information

Composition
Formula: C22H27N8O8P / Number of atoms: 66 / Formula weight: 562.472 / Formal charge: 0
Others

5kmb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6UT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KMB
History
Create componentJun 28, 2016
Initial releaseJun 28, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CNC(=O)[CH](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc45)N
OpenEye OEToolkits 2.0.5CNC(=O)C(Cc1c[nH]c2c1cccc2)NP(=O)(O)OCC3C(C(C(O3)n4cnc5c4N=C(NC5=O)N)O)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N
OpenEye OEToolkits 2.0.5CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4N=C(NC5=O)N)O)O

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InChI

InChI 1.03InChI=1S/C22H27N8O8P/c1-24-19(33)13(6-10-7-25-12-5-3-2-4-11(10)12)29-39(35,36)37-8-14-16(31)17(32)21(38-14)30-9-26-15-18(30)27-22(23)28-20(15)34/h2-5,7,9,13-14,16-17,21,25,31-32H,6,8H2,1H3,(H,24,33)(H2,29,35,36)(H3,23,27,28,34)/t13-,14+,16+,17+,21+/m0/s1

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InChIKey

InChI 1.03RVXFFUUVRZGQHL-QMBVYZDCSA-N

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PDB entries

Showing all 1 items

PDB-5kmb:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside L-Trp phosphoramidate substrate complex

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