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Summary Geometry Related PDB entries

5Z6

Summary

Name:	4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid
Formula:	C24 H28 O3
Formal charge:	0
Formula weight:	364.477 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[(~{E})-3-(3,5-di~{tert}-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=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+
InChIKey	InChI	1.03	FOUVTBKPJRMLPE-FMIVXFBMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)\C=C\c2ccc(cc2)C(O)=O
SMILES	CACTVS	3.385	CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2ccc(cc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)/C=C/c2ccc(cc2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)C=Cc2ccc(cc2)C(=O)O

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