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- ChemComp-E5C: (3R)-3-[[(3S)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: E5C
NameName: (3R)-3-[[(3S)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

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Chemical information

Composition
Formula: C17H23NO4 / Number of atoms: 45 / Formula weight: 305.369 / Formal charge: 0
Others

6l3y

Type: non-polymer / PDB classification: HETAIN / Three letter code: E5C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L3Y
History
Create componentOct 17, 2019
Initial releaseMay 19, 2021
External linksUniChem / ChemSpider / 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 3.385CC[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
OpenEye OEToolkits 2.0.7CCC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C17H23NO4/c1-2-11-4-3-5-18(9-11)10-14-7-12-6-13(19)8-15(20)16(12)17(21)22-14/h6,8,11,14,19-20H,2-5,7,9-10H2,1H3/t11-,14+/m0/s1

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InChIKey

InChI 1.03PVQQYHLNENIZDV-SMDDNHRTSA-N

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PDB entries

Showing all 1 items

PDB-6l3y:
Crystal Structure of Lysyl-tRNA Synthetase from Plasmodium falciparum complexed with L-lysine and Clado-C

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