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- ChemComp-U38: Estradiol-17beta-glucuronide -

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Basic information

EntryDatabase: PDB chemical components / ID: U38
NameName: Estradiol-17beta-glucuronide

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Chemical information

Composition
Formula: C24H32O8 / Number of atoms: 64 / Formula weight: 448.506 / Formal charge: 0
Others

8hw2

Type: non-polymer / PDB classification: HETAIN / Three letter code: U38 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HW2
History
Create componentMay 12, 2023
Initial releaseJun 7, 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 3.385C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O[CH]5O[CH]([CH](O)[CH](O)[CH]5O)C(O)=O
OpenEye OEToolkits 2.0.7CC12CCC3c4ccc(cc4CCC3C1CCC2OC5C(C(C(C(O5)C(=O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1

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InChIKey

InChI 1.06MTKNDAQYHASLID-QXYWQCSFSA-N

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PDB entries

Showing all 1 items

PDB-8hw2:
Cryo-EM structure of beta-estradiol 17-(beta-D-glucuronide)-bound human ABC transporter ABCC3 in nanodiscs

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