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- ChemComp-AIJ: (2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLIDIN-1-YLPROPYL]O... -

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Basic information

EntryDatabase: PDB chemical components / ID: AIJ
NameName: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2S)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
Synonyms: COMPOUND 18

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Chemical information

Composition
Formula: C27H29NO4S / Number of atoms: 62 / Formula weight: 463.588 / Formal charge: 0
Others

1xp9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AIJ / Model coordinates PDB-ID: 1XP9
History
Create componentOct 12, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCC(N3CCCC3)C)cc4)cc(O)cc5
CACTVS 3.341C[CH](COc1ccc(cc1)[CH]2Oc3ccc(O)cc3S[CH]2c4ccc(O)cc4)N5CCCC5
OpenEye OEToolkits 1.5.0CC(COc1ccc(cc1)C2C(Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5

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SMILES CANONICAL

CACTVS 3.341C[C@@H](COc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c4ccc(O)cc4)N5CCCC5
OpenEye OEToolkits 1.5.0C[C@@H](COc1ccc(cc1)[C@H]2[C@H](Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5

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InChI

InChI 1.03InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27+/m0/s1

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InChIKey

InChI 1.03UZOOIPXOYYJULJ-RHLLTPQKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3R)-3-(4-hydroxyphenyl)-2-(4-{[(2S)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
OpenEye OEToolkits 1.5.0(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

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PDB entries

Showing all 1 items

PDB-1xp9:
HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 18

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