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- ChemComp-YC9: [(3R)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: YC9
NameName: [(3R)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid

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Chemical information

Composition
Formula: C11H17N4O5P / Number of atoms: 38 / Formula weight: 316.25 / Formal charge: 0
Others

8fx0

Type: non-polymer / PDB classification: HETAIN / Three letter code: YC9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FX0
History
Create componentJan 24, 2023
Initial releaseJul 19, 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)CCC(CO)NCc1c[NH]c2c1N=CNC2=O
CACTVS 3.385OC[CH](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)CNC(CCP(=O)(O)O)CO

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)CN[C@H](CCP(=O)(O)O)CO

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InChI

InChI 1.06InChI=1S/C11H17N4O5P/c16-5-8(1-2-21(18,19)20)12-3-7-4-13-10-9(7)14-6-15-11(10)17/h4,6,8,12-13,16H,1-3,5H2,(H,14,15,17)(H2,18,19,20)/t8-/m1/s1

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InChIKey

InChI 1.06YYXVNWBGVIIBOW-MRVPVSSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3R)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
OpenEye OEToolkits 2.0.7[(3~{R})-4-oxidanyl-3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-8fx0:
Crystal structure of the Trypanosoma cruzi hypoxanthine-guanine-xanthine phosphoribosyltransferase (HGXPRT), isoform D, bound to (S)-SerMe-ImmH Phosphonate

PDB-8fx1:
Crystal structure of the Trypanosoma cruzi hypoxanthine-guanine-xanthine phosphoribosyltransferase (HGXPRT), isoform D, bound to (R)-SerMe-ImmH Phosphonate

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