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- ChemComp-V02: 3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: V02
NameName: 3-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol

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Chemical information

Composition
Formula: C23H25NOS / Number of atoms: 51 / Formula weight: 363.516 / Formal charge: 0
Others

4bbg

Type: non-polymer / PDB classification: HETAIN / Three letter code: V02 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BBG
History
Create componentSep 22, 2012
Initial releaseMay 15, 2013
Modify descriptorSep 5, 2014
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

ACDLabs 12.01S(C(c1cc(O)ccc1)(c2ccccc2)c3cccc(c3)CC)CCN
CACTVS 3.385CCc1cccc(c1)[C](SCCN)(c2ccccc2)c3cccc(O)c3
OpenEye OEToolkits 1.9.2CCc1cccc(c1)C(c2ccccc2)(c3cccc(c3)O)SCCN

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SMILES CANONICAL

CACTVS 3.385CCc1cccc(c1)[C@](SCCN)(c2ccccc2)c3cccc(O)c3
OpenEye OEToolkits 1.9.2CCc1cccc(c1)[C@](c2ccccc2)(c3cccc(c3)O)SCCN

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InChI

InChI 1.03InChI=1S/C23H25NOS/c1-2-18-8-6-11-20(16-18)23(26-15-14-24,19-9-4-3-5-10-19)21-12-7-13-22(25)17-21/h3-13,16-17,25H,2,14-15,24H2,1H3/t23-/m1/s1

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InChIKey

InChI 1.03LKEJFEOGGYEWTI-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(R)-[(2-aminoethyl)sulfanyl](3-ethylphenyl)phenylmethyl]phenol
OpenEye OEToolkits 1.9.23-[(R)-2-azanylethylsulfanyl-(3-ethylphenyl)-phenyl-methyl]phenol

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PDB entries

Showing all 1 items

PDB-4bbg:
Crystal structure of human kinesin Eg5 in complex with 3-(((2-Aminoethyl)sulfanyl)(3-ethylphenyl) phenylmethyl)phenol

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