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- ChemComp-IAT: [4-(1,2,4-triazol-1-yl)phenyl] (1~{S},2~{R},4~{S})-5,6-bis(4-hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: IAT
NameName: [4-(1,2,4-triazol-1-yl)phenyl] (1~{S},2~{R},4~{S})-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

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Chemical information

Composition
Formula: C26H21N3O6S / Number of atoms: 57 / Formula weight: 503.526 / Formal charge: 0
Others

7y8g

Type: non-polymer / PDB classification: HETAIN / Three letter code: IAT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Y8G
History
Create componentJun 24, 2022
Modify coordinatesJul 1, 2022
Initial releaseApr 26, 2023
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

CACTVS 3.385Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(O)cc6
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(cc6)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(O)cc6
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)Oc4ccc(cc4)n5cncn5)c6ccc(cc6)O)O

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InChI

InChI 1.06InChI=1S/C26H21N3O6S/c30-19-7-1-16(2-8-19)24-22-13-23(26(34-22)25(24)17-3-9-20(31)10-4-17)36(32,33)35-21-11-5-18(6-12-21)29-15-27-14-28-29/h1-12,14-15,22-23,26,30-31H,13H2/t22-,23+,26+/m0/s1

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InChIKey

InChI 1.06HPSZQTYGEXTGDY-PPJWLVRDSA-N

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PDB entries

Showing all 1 items

PDB-7y8g:
Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with an Inhibitor 30a and GRIP Peptide

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