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- ChemComp-SC: 2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE -

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Basic information

EntryDatabase: PDB chemical components / ID: SC
NameName: 2-deoxy-cytidine-5'-thiophosphorate

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Chemical information

Composition
Formula: C9H14N3O6PS / Number of atoms: 34 / Formula weight: 323.263 / Formal charge: 0
Others

8psh

DC

Type: DNA LINKING / PDB classification: HETAIN / One letter code: C / Three letter code: SC / Model coordinates PDB-ID: 8PSH / Parent comp.: DC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=S)(O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=S)O2
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)COP(=S)(O)O)O

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=S)O2
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=S)(O)O)O

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InChI

InChI 1.03InChI=1S/C9H14N3O6PS/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(18-8)4-17-19(15,16)20/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,20)/t5-,6+,8+/m0/s1

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InChIKey

InChI 1.03FHBXKBNKQMSUIJ-SHYZEUOFSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-5'-O-thiophosphonocytidine
OpenEye OEToolkits 1.5.04-amino-1-[(2R,4S,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxy-oxolan-2-yl]pyrimidin-2-one

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Cryo-EM structure of CasLambda2-crRNA-target DNA ternary complex in the NTS-cleaving state

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