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- ChemComp-S6Q: ~{N}-(phenylmethyl)-2-[1-(phenylsulfonyl)indol-4-yl]oxy-ethanamine -

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Basic information

EntryDatabase: PDB chemical components / ID: S6Q
NameName: ~{N}-(phenylmethyl)-2-[1-(phenylsulfonyl)indol-4-yl]oxy-ethanamine

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Chemical information

Composition
Formula: C23H22N2O3S / Number of atoms: 51 / Formula weight: 406.497 / Formal charge: 0
Others

7awg

Type: non-polymer / PDB classification: HETAIN / Three letter code: S6Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AWG
History
Create componentNov 10, 2020
Initial releaseSep 29, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=[S](=O)(n1ccc2c(OCCNCc3ccccc3)cccc12)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNCCOc2cccc3c2ccn3S(=O)(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385O=[S](=O)(n1ccc2c(OCCNCc3ccccc3)cccc12)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNCCOc2cccc3c2ccn3S(=O)(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C23H22N2O3S/c26-29(27,20-10-5-2-6-11-20)25-16-14-21-22(25)12-7-13-23(21)28-17-15-24-18-19-8-3-1-4-9-19/h1-14,16,24H,15,17-18H2

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InChIKey

InChI 1.03WWCIYLXNRVTMRO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7awg:
Crystal structure of human butyrylcholinesterase in complex with (2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)(benzyl)amine

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