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- ChemComp-LXI: 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine -

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Basic information

EntryDatabase: PDB chemical components / ID: LXI
NameName: 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine

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Chemical information

Composition
Formula: C13H17N8O6PS / Number of atoms: 46 / Formula weight: 444.363 / Formal charge: 0
Others

7u87

Type: non-polymer / PDB classification: HETAIN / Three letter code: LXI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U87
History
Create componentMar 9, 2022
Initial releaseMar 15, 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 12.01Nc1nccn1P(=O)(S)OCC1OC(n2cnc3c2N=C(N)NC3=O)C(O)C1O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](S)(=O)n4ccnc4N)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1cn(c(n1)N)P(=O)(OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)S

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](S)(=O)n4ccnc4N)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1cn(c(n1)N)[P@@](=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)S

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InChI

InChI 1.03InChI=1S/C13H17N8O6PS/c14-12-18-9-6(10(24)19-12)17-4-20(9)11-8(23)7(22)5(27-11)3-26-28(25,29)21-2-1-16-13(21)15/h1-2,4-5,7-8,11,22-23H,3H2,(H2,15,16)(H,25,29)(H3,14,18,19,24)/t5-,7-,8-,11-,28-/m1/s1

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InChIKey

InChI 1.03KURJQYGWAXZKPO-RMPAVHDKSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine
OpenEye OEToolkits 2.0.72-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[[(2-azanylimidazol-1-yl)-sulfanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-purin-6-one

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PDB entries

Showing all 4 items

PDB-7u87:
Product of 13mer primer with activated G monomer diastereomer 1

PDB-7u88:
Product of 13mer primer with activated G monomer diastereomer 2

PDB-7u89:
Product of 14mer primer with activated G monomer diastereomer 1

PDB-7u8a:
Product of 14mer primer with activated G monomer diastereomer 2

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