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Summary Geometry Related PDB entries

JYI

Summary

Name:	3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid
Formula:	C27 H23 Cl O2
Formal charge:	0
Formula weight:	414.923 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid
OpenEye OEToolkits	1.7.6	3-chloranyl-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(c(Cl)c1)\C=C\c4ccc2c(C(=CCC2(C)C)c3ccccc3)c4
InChI	InChI	1.03	InChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+
InChIKey	InChI	1.03	FRTYVAKGTFXRNY-CSKARUKUSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(C)CC=C(c2ccccc2)c3cc(\C=C\c4ccc(cc4Cl)C(O)=O)ccc13
SMILES	CACTVS	3.370	CC1(C)CC=C(c2ccccc2)c3cc(C=Cc4ccc(cc4Cl)C(O)=O)ccc13
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(CC=C(c2c1ccc(c2)/C=C/c3ccc(cc3Cl)C(=O)O)c4ccccc4)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(CC=C(c2c1ccc(c2)C=Cc3ccc(cc3Cl)C(=O)O)c4ccccc4)C

222415

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