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- ChemComp-SSI: [(3S)-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: SSI
NameName: [(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
Synonyms: S-SerMe-ImmH phosphonate

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Chemical information

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

3ozg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SSI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OZG
History
Create componentSep 27, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(NCc2c1N=CNC(=O)c1nc2)CO
CACTVS 3.370OC[CH](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 1.7.0c1c(c2c([nH]1)C(=O)NC=N2)CNC(CCP(=O)(O)O)CO

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SMILES CANONICAL

CACTVS 3.370OC[C@H](CC[P](O)(O)=O)NCc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 1.7.0c1c(c2c([nH]1)C(=O)NC=N2)CN[C@@H](CCP(=O)(O)O)CO

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InChI

InChI 1.03InChI=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-/m0/s1

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InChIKey

InChI 1.03YYXVNWBGVIIBOW-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3S)-4-hydroxy-3-{[(4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]amino}butyl]phosphonic acid
OpenEye OEToolkits 1.7.0[(3S)-4-hydroxy-3-[(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methylamino]butyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-3ozg:
Crystal Structure of Plasmodium falciparum Hypoxanthine-Guanine-Xanthine Phosphoribosyltransferase in complex with S-SerMe-ImmH phosphonate

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