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- ChemComp-RE5: L-Glutamate Tenofovir -

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Basic information

EntryDatabase: PDB chemical components / ID: RE5
NameName: L-Glutamate Tenofovir
Synonyms: (2~{S})-2-[[[(2~{R})-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-oxidanyl-phosphoryl]amino]pentanedioic acid

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Chemical information

Composition
Formula: C14H21N6O7P / Number of atoms: 49 / Formula weight: 416.326 / Formal charge: 0
Others

7aif

Type: non-polymer / PDB classification: HETAIN / Three letter code: RE5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AIF
History
Create componentSep 28, 2020
Initial releaseJan 13, 2021
Modify synonymsMar 1, 2021
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 3.385C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(Cn1cnc2c1ncnc2N)OCP(=O)(NC(CCC(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C14H21N6O7P/c1-8(4-20-6-18-11-12(15)16-5-17-13(11)20)27-7-28(25,26)19-9(14(23)24)2-3-10(21)22/h5-6,8-9H,2-4,7H2,1H3,(H,21,22)(H,23,24)(H2,15,16,17)(H2,19,25,26)/t8-,9+/m1/s1

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InChIKey

InChI 1.03CIXAAKVRZFPIJB-BDAKNGLRSA-N

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PDB entries

Showing all 2 items

PDB-7aif:
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR WITH BOUND MANGANESE

PDB-7aig:
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR

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