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- ChemComp-8QI: ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8QI
NameName: ({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid

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Chemical information

Composition
Formula: C11H19N5O10P2 / Number of atoms: 47 / Formula weight: 443.244 / Formal charge: 0
Others

7sb7

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8QI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SB7
History
Create componentSep 24, 2021
Initial releaseMar 2, 2022
External linksUniChem / ChemSpider / ChEMBL / 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)COCC(OCC(O)P(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O
CACTVS 3.385NC1=Nc2n(C[CH](COC[P](O)(O)=O)OC[CH](O)[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 2.0.7c1nc2c(n1CC(COCP(=O)(O)O)OCC(O)P(=O)(O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2n(C[C@@H](COC[P](O)(O)=O)OC[C@@H](O)[P](O)(O)=O)cnc2C(=O)N1
OpenEye OEToolkits 2.0.7c1nc2c(n1C[C@@H](COCP(=O)(O)O)OC[C@@H](O)P(=O)(O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C11H19N5O10P2/c12-11-14-9-8(10(18)15-11)13-4-16(9)1-6(2-25-5-27(19,20)21)26-3-7(17)28(22,23)24/h4,6-7,17H,1-3,5H2,(H2,19,20,21)(H2,22,23,24)(H3,12,14,15,18)/t6-,7-/m0/s1

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InChIKey

InChI 1.03BCERVIXRVPEQOK-BQBZGAKWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01({(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2S)-2-hydroxy-2-phosphonoethoxy]propoxy}methyl)phosphonic acid
OpenEye OEToolkits 2.0.7[(2~{S})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]propoxy]methylphosphonic acid

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PDB entries

Showing all 3 items

PDB-7san:
Crystal structure of human hypoxanthine guanine phosphoribzosyltransferase in complex with (4S,7S)-7-hydroxy-4-((guanin-9-yl)methyl)-2,5-dioxaheptan-1,7-diphosphonate

PDB-7sb7:
Crystal structure of T. brucei hypoxanthine guanine phosphoribosyltransferase in complex with (4S,7S)-7-hydroxy-4-((guanin-9-yl)methyl)-2,5-dioxaheptan-1,7-diphosphonate

PDB-7scr:
Crystal structure of trypanosome brucei hypoxanthine-guanine-xanthine phosphoribzosyltransferase in complex with (4S,7S)-7-hydroxy-4-((guanin-9-yl)methyl)-2,5-dioxaheptan-1,7-diphosphonate

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