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- ChemComp-5Z6: 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxidanylidene-prop-1-enyl]ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5Z6
NameName: 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid

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Chemical information

Composition
Formula: C24H28O3 / Number of atoms: 55 / Formula weight: 364.477 / Formal charge: 0
Others

7wqq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5Z6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WQQ
History
Create componentFeb 4, 2022
Initial releaseJan 25, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2ccc(cc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)\C=C\c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)/C=C/c2ccc(cc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H28O3/c1-23(2,3)19-13-18(14-20(15-19)24(4,5)6)21(25)12-9-16-7-10-17(11-8-16)22(26)27/h7-15H,1-6H3,(H,26,27)/b12-9+

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InChIKey

InChI 1.03FOUVTBKPJRMLPE-FMIVXFBMSA-N

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PDB entries

Showing all 1 items

PDB-7wqq:
Retinoic acid receptor alpha mutant - N299H

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