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- ChemComp-J0V: 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: J0V
NameName: 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid

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Chemical information

Composition
Formula: C19H18O6S / Number of atoms: 44 / Formula weight: 374.408 / Formal charge: 0
Others

6e9s
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J0V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E9S
History
Create componentAug 2, 2018
Initial releaseJul 29, 2020
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 12.01c3c4c1c(c(C)c(o1)S(=O)(=O)O)C(=O)C(=O)c4c2c(C(C)(CCC2)C)c3
CACTVS 3.385Cc1c(oc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O)(=O)=O
OpenEye OEToolkits 2.0.6Cc1c2c(oc1S(=O)(=O)O)-c3ccc4c(c3C(=O)C2=O)CCCC4(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1c(oc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[S](O)(=O)=O
OpenEye OEToolkits 2.0.6Cc1c2c(oc1S(=O)(=O)O)-c3ccc4c(c3C(=O)C2=O)CCCC4(C)C

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InChI

InChI 1.03InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)

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InChIKey

InChI 1.03UJCACMLMPLLRGW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid
OpenEye OEToolkits 2.0.61,6,6-trimethyl-10,11-bis(oxidanylidene)-8,9-dihydro-7~{H}-naphtho[1,2-g][1]benzofuran-2-sulfonic acid

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PDB entries

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PDB-6pxf:
Structure of human Cathepsin K with an ectosteric inhibitor at 1.85 Angstrom resolution

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