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- ChemComp-S8L: 1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phos... -

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Basic information

EntryDatabase: PDB chemical components / ID: S8L
NameName: 1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-pyrrole-2-carbaldehyde

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Chemical information

Composition
Formula: C10H16NO14P3 / Number of atoms: 44 / Formula weight: 467.154 / Formal charge: 0
Others

8dh1

Type: non-polymer / PDB classification: HETAIN / Three letter code: S8L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DH1
History
Create componentJun 27, 2022
Initial releaseFeb 1, 2023
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)OP(=O)(O)OP(=O)(O)OCC1OC(n2cccc2C=O)C(O)C1O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cccc2C=O
OpenEye OEToolkits 2.0.7c1cc(n(c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C=O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cccc2C=O
OpenEye OEToolkits 2.0.7c1cc(n(c1)C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C=O

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InChI

InChI 1.06InChI=1S/C10H16NO14P3/c12-4-6-2-1-3-11(6)10-9(14)8(13)7(23-10)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-4,7-10,13-14H,5H2,(H,18,19)(H,20,21)(H2,15,16,17)/t7-,8-,9-,10?/m1/s1

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InChIKey

InChI 1.06CLXMUGOYLDUWBK-PBVVMKELSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-1H-pyrrole-2-carbaldehyde
OpenEye OEToolkits 2.0.7[[(2~{R},3~{S},4~{R})-5-(2-methanoylpyrrol-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-8dh1:
T7 RNA polymerase elongation complex with unnatural base dDs-PaTP pair

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