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- ChemComp-DRQ: (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIE... -

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Basic information

EntryDatabase: PDB chemical components / ID: DRQ
NameName: (9alpha,13beta,17beta)-2-[(1Z)-but-1-en-1-yl]estra-1,3,5(10)-triene-3,17-diol

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Chemical information

Composition
Formula: C22H30O2 / Number of atoms: 54 / Formula weight: 326.472 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DRQ / Ideal coordinates details: Corina
History
Create componentMar 24, 2006
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04Oc1cc4c(cc1\C=C/CC)C3CCC2(C(CCC2O)C3CC4)C
CACTVS 3.385CCC=Cc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O
OpenEye OEToolkits 1.7.5CCC=Cc1cc2c(cc1O)CCC3C2CCC4(C3CCC4O)C

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SMILES CANONICAL

CACTVS 3.385CC\C=C/c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O
OpenEye OEToolkits 1.7.5CC/C=C\c1cc2c(cc1O)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C

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InChI

InChI 1.03InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4-/t16-,17+,19-,21-,22-/m0/s1

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InChIKey

InChI 1.03ANAMDWGJXBYJEB-OPWFCKQNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(9beta,13alpha,17beta)-2-[(1Z)-but-1-en-1-yl]estra-1,3,5(10)-triene-3,17-diol
OpenEye OEToolkits 1.5.0(8R,9S,13S,14S,17S)-2-[(Z)-but-1-enyl]-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-2g5o:
Human estrogen receptor alpha ligand-binding domain in complex with 2-(but-1-enyl)-17beta-estradiol and a glucocorticoid receptor interacting protein 1 NR BOX II Peptide

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