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Summary Geometry Related PDB entries

TTB

Summary

Name:	4-[(1E)-2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PROP-1-ENYL]BENZOIC ACID
Synonyms:	TTNPB
Formula:	C24 H28 O2
Formal charge:	0
Formula weight:	348.478 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
OpenEye OEToolkits	1.5.0	4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc(cc1)\C=C(\c2ccc3c(c2)C(CCC3(C)C)(C)C)C
SMILES_CANONICAL	CACTVS	3.341	C\C(=C/c1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
SMILES	CACTVS	3.341	CC(=Cc1ccc(cc1)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C/C(=C\c1ccc(cc1)C(=O)O)/c2ccc3c(c2)C(CCC3(C)C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(=Cc1ccc(cc1)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(C)C
InChI	InChI	1.03	InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
InChIKey	InChI	1.03	FOIVPCKZDPCJJY-JQIJEIRASA-N

220113

PDB entries from 2024-05-22

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