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Summary Geometry Related PDB entries

4IE

Summary

Name:	[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium
Synonyms:	VUF11222
Formula:	C25 H31 Br N
Formal charge:	1
Formula weight:	425.424 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[4-(2-bromophenyl)phenyl]methyl-[[(1~{R},5~{S})-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H31BrN/c1-25(2)21-14-13-20(23(25)15-21)17-27(3,4)16-18-9-11-19(12-10-18)22-7-5-6-8-24(22)26/h5-13,21,23H,14-17H2,1-4H3/q+1/t21-,23-/m0/s1
InChIKey	InChI	1.06	BDKXRZBYASMPGB-GMAHTHKFSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)[C@@H]1C2
SMILES	CACTVS	3.385	CC1(C)[CH]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)[CH]1C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1([C@H]2CC=C([C@@H]1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(C2CC=C(C1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)C

222415

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