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- ChemComp-E1L: N-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]i... -

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Basic information

EntryDatabase: PDB chemical components / ID: E1L
NameName: N-[4-(trifluoromethyloxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide

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Chemical information

Composition
Formula: C19H16F3N3OS / Number of atoms: 43 / Formula weight: 391.41 / Formal charge: 0
Others

6l0u

Type: non-polymer / PDB classification: HETAIN / Three letter code: E1L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L0U
History
Create componentOct 1, 2019
Initial releaseSep 30, 2020
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 3.385FC(F)(F)Oc1ccc(NC(=S)N2CCc3c(C2)[nH]c4ccccc34)cc1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=S)Nc4ccc(cc4)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Oc1ccc(NC(=S)N2CCc3c(C2)[nH]c4ccccc34)cc1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=S)Nc4ccc(cc4)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C19H16F3N3OS/c20-19(21,22)26-13-7-5-12(6-8-13)23-18(27)25-10-9-15-14-3-1-2-4-16(14)24-17(15)11-25/h1-8,24H,9-11H2,(H,23,27)

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InChIKey

InChI 1.03CIBLQSZGHJTWDN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6l0u:
Crystal structure of mouse glyoxalase I complexed with a small molecule inhibitor

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