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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

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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 / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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(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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