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- ChemComp-FY5: estrone 3-sulfate -

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Basic information

EntryDatabase: PDB chemical components / ID: FY5
NameName: estrone 3-sulfate

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Chemical information

Composition
Formula: C18H22O5S / Number of atoms: 46 / Formula weight: 350.429 / Formal charge: 0
Others

6hco

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FY5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HCO
History
Create componentAug 16, 2018
Initial releaseNov 7, 2018
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

CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(O[S](O)(=O)=O)ccc34)[CH]1CCC2=O
OpenEye OEToolkits 2.0.6CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@@H]3[C@H](CCc4cc(O[S](O)(=O)=O)ccc34)[C@@H]1CCC2=O
OpenEye OEToolkits 2.0.6C[C@]12CC[C@H]3c4ccc(cc4CC[C@@H]3[C@@H]1CCC2=O)OS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16-,18-/m0/s1

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InChIKey

InChI 1.03JKKFKPJIXZFSSB-OVWQWFNUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(8~{S},9~{R},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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PDB entries

Showing all 6 items

PDB-6hco:
Cryo-EM structure of the ABCG2 E211Q mutant bound to estrone 3-sulfate and 5D3-Fab

PDB-7oj8:
ABCG2 E1S turnover-2 state

PDB-8hnd:
Cryo-EM structure of human OATP1B1 in complex with estrone-3-sulfate

PDB-8phw:
Human OATP1B1

PDB-9dxo:
Cryo-EM structure of human OATP1C1 F240A mutant in complex with estrone 3-sulfate

PDB-9lg8:
bovine ABCC1 bound to estrogen sulfate and GSH

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