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- ChemComp-AIU: (2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENY... -

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Basic information

EntryDatabase: PDB chemical components / ID: AIU
NameName: (2S,3R)-2-(4-{2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
Synonyms: COMPOUND 16

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Chemical information

Composition
Formula: C28H31NO4S / Number of atoms: 65 / Formula weight: 477.615 / Formal charge: 0
Others

1xp6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AIU / Model coordinates PDB-ID: 1XP6
History
Create componentOct 13, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / NMRShiftDB / PubChem / PubChem_TPharma / 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 10.04O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CC(C)C(C)C3)cc4)cc(O)cc5
CACTVS 3.341C[CH]1CN(CCOc2ccc(cc2)[CH]3Oc4ccc(O)cc4S[CH]3c5ccc(O)cc5)C[CH]1C
OpenEye OEToolkits 1.5.0CC1CN(CC1C)CCOc2ccc(cc2)C3C(Sc4cc(ccc4O3)O)c5ccc(cc5)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C@H]1C
OpenEye OEToolkits 1.5.0C[C@@H]1CN(C[C@H]1C)CCOc2ccc(cc2)[C@H]3[C@H](Sc4cc(ccc4O3)O)c5ccc(cc5)O

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InChI

InChI 1.03InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1

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InChIKey

InChI 1.03COJFASLRENZFLP-FNZLKOBSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3R)-2-(4-{2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
OpenEye OEToolkits 1.5.0(2S,3R)-2-[4-[2-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

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PDB entries

Showing all 1 items

PDB-1xp6:
HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 16

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