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- ChemComp-ESZ: (14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: ESZ
NameName: (14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol

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Chemical information

Composition
Formula: C18H23BrO2 / Number of atoms: 44 / Formula weight: 351.278 / Formal charge: 0
Others

4pm1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ESZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PM1
History
Create componentMay 20, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 8, 2014
External linksUniChem / ChemSpider / ChEBI / ChEMBL / KEGG_Ligand / Nikkaji / PubChem / SureChEMBL / ZINC / 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 12.01BrC4CC3C2C(c1ccc(O)cc1CC2)CCC3(C)C4O
CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Br)[CH]2O
OpenEye OEToolkits 1.9.2CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Br)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O
OpenEye OEToolkits 1.9.2C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)Br)O

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InChI

InChI 1.03InChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

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InChIKey

InChI 1.03ICCJJRSEGGYXMX-ZXXIGWHRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol
OpenEye OEToolkits 1.9.2(8R,9S,13S,14S,16R,17R)-16-bromanyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

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PDB entries

Showing all 1 items

PDB-4pm1:
Human transthyretin (TTR) complexed with 16-alpha-bromo-estradiol

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