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

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Basic information

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

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Chemical information

Composition
Formula: C10H15N4O5P / Number of atoms: 35 / Formula weight: 302.224 / Formal charge: 0
Others

8fwz

Type: non-polymer / PDB classification: HETAIN / Three letter code: YCE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FWZ
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)CC(O)CNCc1c[NH]c2c1N=CNC2=O
CACTVS 3.385O[CH](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)CNCC(CP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](CNCc1c[nH]c2C(=O)NC=Nc12)C[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1c(c2c([nH]1)C(=O)NC=N2)CNC[C@H](CP(=O)(O)O)O

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InChI

InChI 1.06InChI=1S/C10H15N4O5P/c15-7(4-20(17,18)19)3-11-1-6-2-12-9-8(6)13-5-14-10(9)16/h2,5,7,11-12,15H,1,3-4H2,(H,13,14,16)(H2,17,18,19)/t7-/m1/s1

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InChIKey

InChI 1.06GLYTVTTVHOOYFN-SSDOTTSWSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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