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- ChemComp-6QG: 3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QG
NameName: 3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione

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Chemical information

Composition
Formula: C21H22N2O4S / Number of atoms: 50 / Formula weight: 398.475 / Formal charge: 0
Others

5l7h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L7H
History
Create componentJun 3, 2016
Initial releaseDec 7, 2016
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 3.385Cc1noc2COc3cccc(CCC[S](=O)(=O)NCc4ccc(cc4)c12)c3
OpenEye OEToolkits 2.0.5Cc1c-2c(on1)COc3cccc(c3)CCCS(=O)(=O)NCc4ccc2cc4

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SMILES CANONICAL

CACTVS 3.385Cc1noc2COc3cccc(CCC[S](=O)(=O)NCc4ccc(cc4)c12)c3
OpenEye OEToolkits 2.0.5Cc1c-2c(on1)COc3cccc(c3)CCCS(=O)(=O)NCc4ccc2cc4

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InChI

InChI 1.03InChI=1S/C21H22N2O4S/c1-15-21-18-9-7-17(8-10-18)13-22-28(24,25)11-3-5-16-4-2-6-19(12-16)26-14-20(21)27-23-15/h2,4,6-10,12,22H,3,5,11,13-14H2,1H3

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InChIKey

InChI 1.03XUNBRRXZHVGCEW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5l7h:
MCR IN COMPLEX WITH ligand

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