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- ChemComp-6WA: 3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WA
NameName: 3-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)methyl-(3-phosphonopropyl)amino]propylphosphonic acid
Synonyms: 9-[N,N-(Bis-3-phosphonopropyl)aminomethyl]-9-deazahypoxanthine

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Chemical information

Composition
Formula: C13H22N4O7P2 / Number of atoms: 48 / Formula weight: 408.284 / Formal charge: 0
Others

5knu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KNU
History
Create componentJul 8, 2016
Modify synonymsJul 18, 2016
Initial releaseJul 19, 2017
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 2.0.5c1c(c2c([nH]1)C(=O)NC=N2)CN(CCCP(=O)(O)O)CCCP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[P](O)(=O)CCCN(CCC[P](O)(O)=O)Cc1c[nH]c2C(=O)NC=Nc12
OpenEye OEToolkits 2.0.5c1c(c2c([nH]1)C(=O)NC=N2)CN(CCCP(=O)(O)O)CCCP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C13H22N4O7P2/c18-13-12-11(15-9-16-13)10(7-14-12)8-17(3-1-5-25(19,20)21)4-2-6-26(22,23)24/h7,9,14H,1-6,8H2,(H,15,16,18)(H2,19,20,21)(H2,22,23,24)

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InChIKey

InChI 1.03UJUSHVYEYJBIDB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5knu:
Crystal structure of E. coli hypoxanthine phosphoribosyltransferase in complexed with 9-[N,N-(Bis-3-phosphonopropyl)aminomethyl]-9-deazahypoxanthine

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