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- ChemComp-WY5: 7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydrona... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: WY5
NameName: 7-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid

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Chemical information

Composition
Formula: C25H26O5 / Number of atoms: 56 / Formula weight: 406.471 / Formal charge: 0
Others

5gym
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WY5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GYM
History
Create componentSep 27, 2016
Initial releaseNov 1, 2017
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 3.385Cc1cc2c(cc1c3cc4C=C(C(O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1c3cc4c(cc3O)OC(=O)C(=C4)C(=O)O)C(CCC2(C)C)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc2c(cc1c3cc4C=C(C(O)=O)C(=O)Oc4cc3O)C(C)(C)CCC2(C)C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1c3cc4c(cc3O)OC(=O)C(=C4)C(=O)O)C(CCC2(C)C)(C)C

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InChI

InChI 1.03InChI=1S/C25H26O5/c1-13-8-18-19(25(4,5)7-6-24(18,2)3)11-15(13)16-9-14-10-17(22(27)28)23(29)30-21(14)12-20(16)26/h8-12,26H,6-7H2,1-5H3,(H,27,28)

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InChIKey

InChI 1.03UYPOSIGCFZMVDD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.67-oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid

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PDB entries

Showing all 2 items

PDB-6jno:
RXRa structure complexed with CU-6PMN

PDB-6jnr:
RXRa structure complexed with CU-6PMN and SRC1 peptide.

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