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- ChemComp-SDT: 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: SDT
NameName: 3,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione
Synonyms: 3,4-dhsa

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Chemical information

Composition
Formula: C19H24O4 / Number of atoms: 47 / Formula weight: 316.391 / Formal charge: 0
Others

2zi8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SDT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZI8
History
Create componentFeb 14, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEBI / DrugBank / KEGG_Ligand / LipidMaps / Nikkaji / PubChem / Rhea / SureChEMBL / SwissLipids / 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=C3C(CCc1c(ccc(O)c1O)C)C2C(C(=O)CC2)(CC3)C
CACTVS 3.341Cc1ccc(O)c(O)c1CC[CH]2[CH]3CCC(=O)[C]3(C)CCC2=O
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1CCC2C3CCC(=O)C3(CCC2=O)C)O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(O)c(O)c1CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CCC2=O
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C)O)O

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InChI

InChI 1.03InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1

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InChIKey

InChI 1.03YUHVBHDSVLKFNI-NJSLBKSFSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,4-dihydroxy-9,10-secoandrosta-1(10),2,4-triene-9,17-dione
OpenEye OEToolkits 1.5.0(3aS,4S,7aS)-4-[2-(2,3-dihydroxy-6-methyl-phenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione

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PDB entries

Showing all 1 items

PDB-2zi8:
Crystal structure of the HsaC extradiol dioxygenase from M. tuberculosis in complex with 3,4-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9,17-dione (DHSA)

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