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- ChemComp-DD0: 2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cyclohept... -

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Basic information

EntryDatabase: PDB chemical components / ID: DD0
NameName: 2-azanyl-6-[(1~{S},7~{S})-2,2-bis(fluoranyl)-7-oxidanyl-cycloheptyl]-4-methoxy-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one

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Chemical information

Composition
Formula: C14H18F2N4O3 / Number of atoms: 41 / Formula weight: 328.315 / Formal charge: 0
Others

7qi8

Type: non-polymer / PDB classification: HETAIN / Three letter code: DD0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QI8
History
Create componentDec 14, 2021
Modify descriptorAug 22, 2022
Initial releaseOct 19, 2022
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 3.385COc1nc(N)nc2CN([CH]3[CH](O)CCCCC3(F)F)C(=O)c12
OpenEye OEToolkits 2.0.7COc1c2c(nc(n1)N)CN(C2=O)C3C(CCCCC3(F)F)O

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SMILES CANONICAL

CACTVS 3.385COc1nc(N)nc2CN([C@H]3[C@@H](O)CCCCC3(F)F)C(=O)c12
OpenEye OEToolkits 2.0.7COc1c2c(nc(n1)N)CN(C2=O)[C@H]3[C@H](CCCCC3(F)F)O

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InChI

InChI 1.06InChI=1S/C14H18F2N4O3/c1-23-11-9-7(18-13(17)19-11)6-20(12(9)22)10-8(21)4-2-3-5-14(10,15)16/h8,10,21H,2-6H2,1H3,(H2,17,18,19)/t8-,10-/m0/s1

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InChIKey

InChI 1.06VWSRMVWRUFUXMB-WPRPVWTQSA-N

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PDB entries

Showing all 1 items

PDB-7qi8:
CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM Mycobacterium tuberculosis COMPLEXED WITH L-LYSINE AND INHIBITOR

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