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- ChemComp-MS2: 2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECARBOXYLIC AC... -

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Basic information

EntryDatabase: PDB chemical components / ID: MS2
NameName: 2,2-dichloro-1-methanesulfinyl-3-methyl-cyclopropanecarboxylic acid [1-(4-bromo-phenyl)-ethyl]-amide

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Chemical information

Composition
Formula: C14H16BrCl2NO2S / Number of atoms: 37 / Formula weight: 413.157 / Formal charge: 0
Others

6std

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MS2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6STD
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
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

ACDLabs 10.04O=C(NC(c1ccc(Br)cc1)C)C2(S(=O)C)C(C)C2(Cl)Cl
CACTVS 3.385C[CH](NC(=O)[C]1([CH](C)C1(Cl)Cl)[S](C)=O)c2ccc(Br)cc2
OpenEye OEToolkits 1.7.5CC1C(C1(Cl)Cl)(C(=O)NC(C)c2ccc(cc2)Br)S(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)[C@@]1([C@@H](C)C1(Cl)Cl)[S@](C)=O)c2ccc(Br)cc2
OpenEye OEToolkits 1.7.5C[C@@H]1[C@](C1(Cl)Cl)(C(=O)N[C@H](C)c2ccc(cc2)Br)[S@@](=O)C

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InChI

InChI 1.03InChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9-,13-,21+/m1/s1

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InChIKey

InChI 1.03VMASMYSTIDDLTO-JOSUJJRFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,2-dichloro-3-methyl-1-[(S)-methylsulfinyl]cyclopropanecarboxamide
OpenEye OEToolkits 1.5.0(1R,3R)-N-[(1R)-1-(4-bromophenyl)ethyl]-2,2-dichloro-3-methyl-1-[(S)-methylsulfinyl]cyclopropane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-6std:
SCYTALONE DEHYDRATASE PLUS INHIBITOR 3

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