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- ChemComp-C3D: (5R,6S)-6-PHENYL-5-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]-5,6,7,8-TE... -

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Basic information

EntryDatabase: PDB chemical components / ID: C3D
NameName: (5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
Synonyms: Lasofoxifene
WikipediaWikipedia - Lasofoxifene: Lasofoxifene, sold under the brand name Fablyn, is a nonsteroidal selective estrogen receptor modulator (SERM) which is marketed by Pfizer in Lithuania and Portugal for the prevention and treatment of osteoporosis and for the treatment of vaginal atrophy, and the result of an exclusive research collaboration with Ligand Pharmaceuticals (LGND). It also appears to have had a statistically significant effect of reducing breast cancer in women according to a study published in The Journal of the National Cancer Institute.

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Chemical information

Composition
Formula: C28H31NO2 / Number of atoms: 62 / Formula weight: 413.551 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: C3D / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 21, 2007
Modify descriptorJun 4, 2011
Modify synonymsJan 9, 2020
Modify synonymsJun 5, 2020
External linksUniChem / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / ChemSpider / 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(c1ccc(cc1)C4c2ccc(O)cc2CCC4c3ccccc3)CCN5CCCC5
CACTVS 3.341Oc1ccc2[CH]([CH](CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2CCc3cc(ccc3C2c4ccc(cc4)OCCN5CCCC5)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc2[C@H]([C@H](CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@H]2CCc3cc(ccc3[C@H]2c4ccc(cc4)OCCN5CCCC5)O

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InChI

InChI 1.03InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1

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InChIKey

InChI 1.03GXESHMAMLJKROZ-IAPPQJPRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
OpenEye OEToolkits 1.5.0(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

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PDB entries

Showing all 3 items

PDB-2ouz:
Crystal Structure of Estrogen Receptor alpha-lasofoxifene complex

PDB-6vgh:
Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant In Complex with Lasofoxifene

PDB-6vjd:
Estrogen Receptor Alpha Ligand Binding Domain in Complex with Lasofoxifene

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