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- ChemComp-6WB: 2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-pu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WB
NameName: 2-[[(2~{S})-2,3-bis(oxidanyl)propyl]-[2-(6-oxidanylidene-1~{H}-purin-9-yl)ethyl]amino]ethylphosphonic acid
Synonyms: 2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid

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Chemical information

Composition
Formula: C12H20N5O6P / Number of atoms: 44 / Formula weight: 361.291 / Formal charge: 0
Others

5knt

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

CACTVS 3.385OC[CH](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O
OpenEye OEToolkits 2.0.5c1nc2c(n1CCN(CCP(=O)(O)O)CC(CO)O)N=CNC2=O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](O)CN(CCn1cnc2C(=O)NC=Nc12)CC[P](O)(O)=O
OpenEye OEToolkits 2.0.5c1nc2c(n1CCN(CCP(=O)(O)O)C[C@@H](CO)O)N=CNC2=O

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InChI

InChI 1.03InChI=1S/C12H20N5O6P/c18-6-9(19)5-16(3-4-24(21,22)23)1-2-17-8-15-10-11(17)13-7-14-12(10)20/h7-9,18-19H,1-6H2,(H,13,14,20)(H2,21,22,23)/t9-/m0/s1

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InChIKey

InChI 1.03XBILBXZMSMIUBY-VIFPVBQESA-N

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PDB entries

Showing all 1 items

PDB-5knt:
Crystal structure of E. coli hypoxanthine phosphoribosyltransferase in complexed with 2-((2,3-Dihydroxypropyl)(2-(hypoxanthin-9-yl)ethyl)amino)ethylphosphonic acid

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