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- ChemComp-ET9: [[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: ET9
NameName: [[(1R,3S,5S)-3-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-2-methylidene-5-oxidanyl-cyclopentyl]methoxy-oxidanyl-phosphory
Synonyms: Entecavir 5'-triphosphate

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Chemical information

Composition
Formula: C12H18N5O12P3 / Number of atoms: 50 / Formula weight: 517.219 / Formal charge: 0
Others

5xn1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ET9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XN1
History
Create componentMay 30, 2017
Modify synonymsJun 19, 2017
Initial releaseFeb 7, 2018
Modify synonymsJun 5, 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 3.385NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C3=C)c2N1
OpenEye OEToolkits 2.0.6C=C1C(CC(C1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)n2cnc3c2NC(=NC3=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C3=C)c2N1
OpenEye OEToolkits 2.0.6C=C1[C@H](C[C@@H]([C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)n2cnc3c2NC(=NC3=O)N

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InChI

InChI 1.03InChI=1S/C12H18N5O12P3/c1-5-6(3-27-31(23,24)29-32(25,26)28-30(20,21)22)8(18)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)19/h4,6-8,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8-/m0/s1

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InChIKey

InChI 1.03YMBBDUCQYPKKJK-FXQIFTODSA-N

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PDB entries

Showing all 4 items

PDB-5xn1:
HIV-1 reverse transcriptase Q151M:DNA:entecavir-triphosphate ternary complex

PDB-6ika:
HIV-1 reverse transcriptase with Q151M/G112S/D113A/Y115F/F116Y/F160L/I159L:DNA:entecavir-triphosphate ternary complex

PDB-6kdm:
HIV-1 reverse transcriptase with Q151M/Y115F/F116Y:DNA:entecavir 5'-triphosphate ternary complex

PDB-8x21:
HIV-1 reverse transcriptase mutant Q151M/Y115F/F116Y/L74V:DNA:ETV-TP ternary complex

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