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Summary Geometry Related PDB entries

156

Summary

Name:	4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID
Formula:	C24 H26 O3
Formal charge:	0
Formula weight:	362.461 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[(1E)-3-oxo-3-(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)-3-oxo-3-(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\C(=O)c2ccc3c(c2)C(CCC3(C)C)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)/C=C/c3ccc(cc3)C(O)=O
SMILES	CACTVS	3.341	CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)C=Cc3ccc(cc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1(CCC(c2c1ccc(c2)C(=O)\C=C\c3ccc(cc3)C(=O)O)(C)C)C
SMILES	OpenEye OEToolkits	1.5.0	CC1(CCC(c2c1ccc(c2)C(=O)C=Cc3ccc(cc3)C(=O)O)(C)C)C
InChI	InChI	1.03	InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+
InChIKey	InChI	1.03	ZXQHMEUGMCXKLO-KPKJPENVSA-N

222415

PDB entries from 2024-07-10

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