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- ChemComp-UFQ: Cytosine 5'-[gamma-thio]triphosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: UFQ
NameName: Cytosine 5'-[gamma-thio]triphosphate
Synonyms: [[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid

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Chemical information

Composition
Formula: C9H16N3O13P3S / Number of atoms: 45 / Formula weight: 499.222 / Formal charge: 0
Others

7bnr

Type: non-polymer / PDB classification: HETAIN / Three letter code: UFQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BNR
History
Create componentFeb 13, 2021
Modify synonymsFeb 14, 2021
Initial releaseSep 8, 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 3.385NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)S)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)S)O)O

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InChI

InChI 1.03InChI=1S/C9H16N3O13P3S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(23-8)3-22-26(16,17)24-27(18,19)25-28(20,21)29/h1-2,4,6-8,13-14H,3H2,(H,16,17)(H,18,19)(H2,10,11,15)(H2,20,21,29)/t4-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03BMMOFBYKCSBIJP-XVFCMESISA-N

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PDB entries

Showing all 1 items

PDB-7bnr:
Crystal structure of a ParB Q52A mutant from Myxococcus xanthus bound to CTPyS

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