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- ChemComp-7GM: (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7GM
NameName: (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine

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Chemical information

Composition
Formula: C16H23NOS / Number of atoms: 42 / Formula weight: 277.425 / Formal charge: 0
Others

5alm

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7GM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ALM
History
Create componentMar 8, 2015
Initial releaseMay 13, 2015
External linksUniChem / ChemSpider / PubChem / ZINC / 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 3.385CSc1ccc(O[C]2(C)CCN(CC3CC3)C2)cc1
OpenEye OEToolkits 1.7.6CC1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC

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SMILES CANONICAL

CACTVS 3.385CSc1ccc(O[C@]2(C)CCN(CC3CC3)C2)cc1
OpenEye OEToolkits 1.7.6C[C@]1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC

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InChI

InChI 1.03InChI=1S/C16H23NOS/c1-16(9-10-17(12-16)11-13-3-4-13)18-14-5-7-15(19-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3/t16-/m1/s1

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InChIKey

InChI 1.03NBLYVOKOJMLIRY-MRXNPFEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine

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PDB entries

Showing all 1 items

PDB-5alm:
ligand complex structure of soluble epoxide hydrolase

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