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- ChemComp-AOE: N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-METHYL-7,8,9... -

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Basic information

EntryDatabase: PDB chemical components / ID: AOE
NameName: N-butyl-11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[A]phenanthren-7-yl]-N-methylundecanamide
Commentantagonist*YM

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Chemical information

Composition
Formula: C34H55NO3 / Number of atoms: 93 / Formula weight: 525.805 / Formal charge: 0
Others

1hj1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AOE / Model coordinates PDB-ID: 1HJ1
History
Create componentJan 8, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / DrugBank / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(N(CCCC)C)CCCCCCCCCCC2Cc1c(ccc(O)c1)C3C2C4C(C)(CC3)C(O)CC4
CACTVS 3.341CCCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]13
OpenEye OEToolkits 1.5.0CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(ccc2C3C1C4CCC(C4(CC3)C)O)O

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SMILES CANONICAL

CACTVS 3.341CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]13
OpenEye OEToolkits 1.5.0CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)O

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InChI

InChI 1.03InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1

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InChIKey

InChI 1.03BVVFOLSZMQVDKV-KXQIQQEYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-butyl-11-[(7alpha,9beta,13alpha,14beta,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
OpenEye OEToolkits 1.5.0N-butyl-11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methyl-undecanamide

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PDB entries

Showing all 1 items

PDB-1hj1:
RAT OESTROGEN RECEPTOR BETA LIGAND-BINDING DOMAIN IN COMPLEX WITH PURE ANTIOESTROGEN ICI164,384

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