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- ChemComp-X0O: [[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-1-methyl-2-oxidanylidene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: X0O
NameName: [[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-1-methyl-2-oxidanylidene-pyrimidin-5-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C10H18N3O14P3 / Number of atoms: 48 / Formula weight: 497.183 / Formal charge: 0
Others

8sy7

Type: RNA linking / PDB classification: HETAIN / Three letter code: X0O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8SY7
History
Create componentMay 25, 2023
Initial releaseDec 27, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385CN1C=C([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C(=NC1=O)N
OpenEye OEToolkits 2.0.7CN1C=C(C(=NC1=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CN1C=C([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=NC1=O)N
OpenEye OEToolkits 2.0.7CN1C=C(C(=NC1=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

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InChI

InChI 1.06InChI=1S/C10H18N3O14P3/c1-13-2-4(9(11)12-10(13)16)8-7(15)6(14)5(25-8)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-8,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,8+/m1/s1

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InChIKey

InChI 1.06JCPRKVWIOJLDIF-XUTVFYLZSA-N

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PDB entries

Showing all 1 items

PDB-8sy7:
E. coli DNA-directed RNA polymerase transcription elongation complex bound the unnatural dB-STP base pair in the active site

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