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- ChemComp-4M7: (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazep... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4M7
NameName: (1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide

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Chemical information

Composition
Formula: C25H23NO4S / Number of atoms: 54 / Formula weight: 433.519 / Formal charge: 0
Others

4zbf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4M7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZBF
History
Create componentApr 15, 2015
Initial releaseApr 29, 2015
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 12.01OC(c1c(c3c2n1CCCS(=O)c2ccc3)CCCOc4cccc5c4cccc5)=O
CACTVS 3.385OC(=O)c1n2CCC[S](=O)c3cccc(c1CCCOc4cccc5ccccc45)c23
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCCS5=O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1n2CCC[S@@](=O)c3cccc(c1CCCOc4cccc5ccccc45)c23
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCCS5=O

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InChI

InChI 1.03InChI=1S/C25H23NO4S/c27-25(28)24-20(19-10-4-13-22-23(19)26(24)14-6-16-31(22)29)11-5-15-30-21-12-3-8-17-7-1-2-9-18(17)21/h1-4,7-10,12-13H,5-6,11,14-16H2,(H,27,28)/t31-/m1/s1

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InChIKey

InChI 1.03RWBITVLVWMQUOJ-WJOKGBTCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-7-[3-(naphthalen-1-yloxy)propyl]-3,4-dihydro-2H-[1,4]thiazepino[2,3,4-hi]indole-6-carboxylic acid 1-oxide

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PDB entries

Showing all 1 items

PDB-4zbf:
Mcl-1 complexed with small molecules

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