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- ChemComp-7G1: (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decah... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7G1
NameName: (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol

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Chemical information

Composition
Formula: C18H24O2 / Number of atoms: 44 / Formula weight: 272.382 / Formal charge: 0
Others

5tn6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7G1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TN6
History
Create componentOct 19, 2016
Initial releaseJan 18, 2017
External linksUniChem / ChemSpider / ChEMBL / 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 12.01C1C4(CC2C(C1)(C)C(O)CC2)c3ccc(O)cc3CC4
CACTVS 3.385C[C]12CC[C]3(CCc4cc(O)ccc34)C[CH]1CC[CH]2O
OpenEye OEToolkits 2.0.6CC12CCC3(CCc4c3ccc(c4)O)CC1CCC2O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@@]3(CCc4cc(O)ccc34)C[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 2.0.6C[C@]12CC[C@@]3(CCc4c3ccc(c4)O)C[C@@H]1CC[C@@H]2O

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InChI

InChI 1.03InChI=1S/C18H24O2/c1-17-8-9-18(11-13(17)2-5-16(17)20)7-6-12-10-14(19)3-4-15(12)18/h3-4,10,13,16,19-20H,2,5-9,11H2,1H3/t13-,16-,17-,18-/m0/s1

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InChIKey

InChI 1.03BGBMCMKSOQATFR-MGHWNKPDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol
OpenEye OEToolkits 2.0.6(1~{S},3~{a}~{S},5~{S},7~{a}~{S})-7~{a}-methylspiro[2,3,3~{a},4,6,7-hexahydro-1~{H}-indene-5,1'-2,3-dihydroindene]-1,5'-diol

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PDB entries

Showing all 1 items

PDB-5tn6:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Spiro BC-estradiol, (1S,1'S,3a'S,7a'S)-7a'-methyl-1',2,2',3,3',3a',4',6',7',7a'-decahydro-1,5'-spirobi[indene]-1',5-diol

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