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- ChemComp-11M: 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 11M
NameName: 1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine

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Chemical information

Composition
Formula: C23H24N2O2S2 / Number of atoms: 53 / Formula weight: 424.579 / Formal charge: 0
Others

2zeb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 11M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZEB
History
Create componentJan 10, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(c1sc(SC)c2ccccc12)N5CCC3(c4cc(ccc4OC3)CN)CC5
CACTVS 3.341CSc1sc(C(=O)N2CCC3(CC2)COc4ccc(CN)cc34)c5ccccc15
OpenEye OEToolkits 1.5.0CSc1c2ccccc2c(s1)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN

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SMILES CANONICAL

CACTVS 3.341CSc1sc(C(=O)N2CCC3(CC2)COc4ccc(CN)cc34)c5ccccc15
OpenEye OEToolkits 1.5.0CSc1c2ccccc2c(s1)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN

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InChI

InChI 1.03InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3

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InChIKey

InChI 1.03VCUDZTCDUDDJGG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine
OpenEye OEToolkits 1.5.0[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfanyl-2-benzothiophen-1-yl)methanone

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PDB entries

Showing all 1 items

PDB-2zeb:
Potent, Nonpeptide Inhibitors of Human Mast Cell Tryptase

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