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- ChemComp-WZC: (13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: WZC
NameName: (13alpha,14beta,17alpha)-3-hydroxy-2-methoxyestra-1,3,5(10)-trien-17-yl sulfamate
Synonyms: 2-METHOXYESTRADIOL 17-O-SULFAMATE

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Chemical information

Composition
Formula: C19H27NO5S / Number of atoms: 53 / Formula weight: 381.486 / Formal charge: 0
Others

2wz4
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WZC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WZ4
History
Create componentNov 23, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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)(OC4CCC3C2C(c1cc(OC)c(O)cc1CC2)CCC34C)N
CACTVS 3.352COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O)O[S](N)(=O)=O
OpenEye OEToolkits 1.6.1CC12CCC3c4cc(c(cc4CCC3C1CCC2OS(=O)(=O)N)O)OC

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SMILES CANONICAL

CACTVS 3.352COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O)O[S](N)(=O)=O
OpenEye OEToolkits 1.6.1C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)O)OC

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InChI

InChI 1.03InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)25-26(20,22)23)4-3-11-9-16(21)17(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1

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InChIKey

InChI 1.03AOEHUXLJSHGXHN-SSTWWWIQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(13alpha,14beta,17alpha)-3-hydroxy-2-methoxyestra-1,3,5(10)-trien-17-yl sulfamate
OpenEye OEToolkits 1.6.1[(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate

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PDB-2x7s:
Structures of human carbonic anhydrase II inhibitor complexes reveal a second binding site for steroidal and non-steroidal inhibitors.

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