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- ChemComp-42E: [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 42E
NameName: [(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
Synonyms: 3TC-MP

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Chemical information

Composition
Formula: C8H12N3O6PS / Number of atoms: 31 / Formula weight: 309.236 / Formal charge: 0
Others

4s07
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 42E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4S07
History
Create componentJan 29, 2015
Initial releaseJan 11, 2017
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

ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CS2
CACTVS 3.385NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1C(OC(S1)COP(=O)(O)O)N2C=CC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1[C@H](O[C@H](S1)COP(=O)(O)O)N2C=CC(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C8H12N3O6PS/c9-5-1-2-11(8(12)10-5)6-4-19-7(17-6)3-16-18(13,14)15/h1-2,6-7H,3-4H2,(H2,9,10,12)(H2,13,14,15)/t6-,7+/m0/s1

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InChIKey

InChI 1.03WUMZLKDCOINBEA-NKWVEPMBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-5tba:
Postcatalytic ternary complex of Human DNA Polymerase Beta with Gapped DNA substrate, incorporated (-)3TC and PPi.

PDB-5tbc:
PRECATALYTIC TERNARY COMPLEX OF HUMAN DNA POLYMERASE BETA WITH GAPPED DNA SUBSTRATE, INCORPORATED (-)3TC-MP AND AN ANOTHER INCOMING (-)3TC-TP NUCLEOTIDE.

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