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- ChemComp-1KK: (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 1KK
NameName: (S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid

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Chemical information

Composition
Formula: C11H16N5O6P / Number of atoms: 39 / Formula weight: 345.248 / Formal charge: 0
Others

7out

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1KK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OUT
History
Create componentJun 14, 2021
Initial releaseDec 8, 2021
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

CACTVS 3.385Nc1ncnc2n(CCCO[CH](C[P](O)(O)=O)C(O)=O)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CCCOC(CP(=O)(O)O)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(CCCO[C@H](C[P](O)(O)=O)C(O)=O)cnc12
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)CCCO[C@H](CP(=O)(O)O)C(=O)O)N

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InChI

InChI 1.03InChI=1S/C11H16N5O6P/c12-9-8-10(14-5-13-9)16(6-15-8)2-1-3-22-7(11(17)18)4-23(19,20)21/h5-7H,1-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/t7-/m1/s1

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InChIKey

InChI 1.03XOIURUPPHSOSSY-SSDOTTSWSA-N

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PDB entries

Showing all 1 items

PDB-7out:
HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND INHIBITOR RMC-264

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