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- ChemComp-3TT: [[[[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxath... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3TT
NameName: [[[[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid

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Chemical information

Composition
Formula: C8H15N4O11P3S / Number of atoms: 42 / Formula weight: 468.211 / Formal charge: 0
Others

3vcv
PDB Unreleased entry

PRO

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3TT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VCV / Parent comp.: PRO
History
Create componentJan 6, 2012
Initial releaseAug 27, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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 3.370NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1C(OC(S1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)N2C=CC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.370NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)N2C=CC(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C8H15N4O11P3S/c9-5-1-2-12(8(13)10-5)6-4-27-7(22-6)3-21-26(19,20)23-25(17,18)11-24(14,15)16/h1-2,6-7H,3-4H2,(H,19,20)(H2,9,10,13)(H4,11,14,15,16,17,18)/t6-,7+/m0/s1

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InChIKey

InChI 1.03KGYPGPIERPVYLF-NKWVEPMBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[[[[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid

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PDB entries

Showing all 1 items

PDB-4qwd:
TERNARY CRYSTAL STRUCTURES of A Y-FAMILY DNA POLYMERASE DPO4 FROM SULFOLOBUS SOLFATARICUS IN COMPLEX WITH DNA AND (-)3TC-PPNP

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