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- ChemComp-WZB: (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17... -

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Basic information

EntryDatabase: PDB chemical components / ID: WZB
NameName: (9beta,13alpha,14beta,17alpha)-2-ethylestra-1(10),2,4-triene-3,17-diyl disulfamate
Synonyms: 2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE

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Chemical information

Composition
Formula: C20H30N2O6S2 / Number of atoms: 60 / Formula weight: 458.592 / Formal charge: 0
Others

2wz3
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: WZB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WZ3
History
Create componentNov 23, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04O=S(=O)(Oc1cc4c(cc1CC)C3CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N
CACTVS 3.352CCc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O
OpenEye OEToolkits 1.6.1CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC4OS(=O)(=O)N)C

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SMILES CANONICAL

CACTVS 3.352CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O
OpenEye OEToolkits 1.6.1CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)N)C

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InChI

InChI 1.03InChI=1S/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/m0/s1

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InChIKey

InChI 1.03LDOGEZTUWBORPG-SSGANFLRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(9beta,13alpha,14beta,17alpha)-2-ethylestra-1(10),2,4-triene-3,17-diyl disulfamate
OpenEye OEToolkits 1.6.1[(8R,9S,13S,14S,17S)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate

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PDB entries

Showing all 2 items

PDB-2x7t:
Structures of human carbonic anhydrase II inhibitor complexes reveal a second binding site for steroidal and non-steroidal inhibitors.

PDB-3oik:
Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3,17-O,O-bis-sulfamate

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