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Summary Geometry Related PDB entries

6FE

Summary

Name:	4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline
Synonyms:	MALACHITE GREEN DERIVATIVE MG-2P
Formula:	C24 H28 N2 O
Formal charge:	0
Formula weight:	360.492 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	1.7.6	4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H28N2O/c1-25(2)21-12-6-18(7-13-21)24(20-10-16-23(27-5)17-11-20)19-8-14-22(15-9-19)26(3)4/h6-17,21H,1-5H3/b24-18-/t21-/m0/s1
InChIKey	InChI	1.03	FEUHGUIYUWEJCH-JHGYQWQCSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[C](=[C@]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C
SMILES	CACTVS	3.385	COc1ccc(cc1)[C](=[C]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)N(C)C)c3ccc(cc3)OC
SMILES	OpenEye OEToolkits	1.7.6	CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)N(C)C)c3ccc(cc3)OC

222415

PDB entries from 2024-07-10

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