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- ChemComp-E4D: (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-H... -

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Basic information

EntryDatabase: PDB chemical components / ID: E4D
NameName: (2S,3R)-2-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-2,3-dihydro-3-(4-hydroxyphenyl)benzo[B][1,4]oxathiin-6-ol
Synonyms: COMPOUND 4-D

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Chemical information

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

1sj0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E4D / Model coordinates PDB-ID: 1SJ0
History
Create componentMar 10, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / 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 10.04O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CCCCC3)cc4)cc(O)cc5
CACTVS 3.341Oc1ccc(cc1)[CH]2Sc3cc(O)ccc3O[CH]2c4ccc(OCCN5CCCCC5)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C(Oc3ccc(cc3S2)O)c4ccc(cc4)OCCN5CCCCC5)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCCCC5)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@@H]2[C@@H](Oc3ccc(cc3S2)O)c4ccc(cc4)OCCN5CCCCC5)O

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InChI

InChI 1.03InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1

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InChIKey

InChI 1.03TWZNCTCQAGRUGQ-RRPNLBNLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
OpenEye OEToolkits 1.5.0(2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

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PDB entries

Showing all 1 items

PDB-1sj0:
Human Estrogen Receptor Alpha Ligand-binding Domain in Complex with the Antagonist Ligand 4-D

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