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Summary Geometry Related PDB entries

UV8

Summary

Name:	3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
Formula:	C24 H27 Br O2
Formal charge:	0
Formula weight:	427.374 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
OpenEye OEToolkits	1.9.2	3-bromanyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(c(Br)c1)\C=C(\c2ccc3c(c2)C(CCC3(C)C)(C)C)C
InChI	InChI	1.03	InChI=1S/C24H27BrO2/c1-15(12-17-6-7-18(22(26)27)14-21(17)25)16-8-9-19-20(13-16)24(4,5)11-10-23(19,2)3/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)
InChIKey	InChI	1.03	CTUBWRWXDXMLOB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C\C(=C/c1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
SMILES	CACTVS	3.385	CC(=Cc1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(=Cc1ccc(cc1Br)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(C)C
SMILES	OpenEye OEToolkits	1.9.2	CC(=Cc1ccc(cc1Br)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(C)C

222415

PDB entries from 2024-07-10

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