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- ChemComp-E5R: (3R)-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: E5R
NameName: (3R)-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

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Chemical information

Composition
Formula: C16H21NO4 / Number of atoms: 42 / Formula weight: 291.342 / Formal charge: 0
Others

6l4q

Type: non-polymer / PDB classification: HETAIN / Three letter code: E5R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L4Q
History
Create componentOct 21, 2019
Initial releaseMay 19, 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 3.385C[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
OpenEye OEToolkits 2.0.7CC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2
OpenEye OEToolkits 2.0.7C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O

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InChI

InChI 1.03InChI=1S/C16H21NO4/c1-10-3-2-4-17(8-10)9-13-6-11-5-12(18)7-14(19)15(11)16(20)21-13/h5,7,10,13,18-19H,2-4,6,8-9H2,1H3/t10-,13-/m1/s1

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InChIKey

InChI 1.03ZNIKUZOBPQNYBK-ZWNOBZJWSA-N

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PDB entries

Showing all 1 items

PDB-6l4q:
Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with L-lysine and Clado-B

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