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- ChemComp-Y5N: 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-et... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y5N
NameName: 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline

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Chemical information

Composition
Formula: C19H16Cl2N2 / Number of atoms: 39 / Formula weight: 343.25 / Formal charge: 0
Others

8r5r

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y5N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8R5R
History
Create componentNov 21, 2023
Initial releaseJan 17, 2024
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 3.385Clc1cccc(N[CH](Cc2ccccc2)c3ccc(Cl)nc3)c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(c2ccc(nc2)Cl)Nc3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(N[C@@H](Cc2ccccc2)c3ccc(Cl)nc3)c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](c2ccc(nc2)Cl)Nc3cccc(c3)Cl

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InChI

InChI 1.06InChI=1S/C19H16Cl2N2/c20-16-7-4-8-17(12-16)23-18(11-14-5-2-1-3-6-14)15-9-10-19(21)22-13-15/h1-10,12-13,18,23H,11H2/t18-/m0/s1

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InChIKey

InChI 1.06FPQMXEJXTNDYME-SFHVURJKSA-N

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PDB entries

Showing all 2 items

PDB-8r5q:
Structure of apo TDO with a bound inhibitor

PDB-8r5r:
Structure of apo TDO with a bound inhibitor

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