Chemical Components in the PDB

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4IE : Summary

Code

4IE

One-letter code

X

Molecule name

[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium

Synonyms

VUF11222

Systematic names

ProgramVersionName
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

Formula

C25 H31 Br N

Formal charge

1

Molecular weight

425.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(C)[CH]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)[CH]1C2
SMILES OpenEye OEToolkits 2.0.7 CC1(C2CC=C(C1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)C
Canonical SMILES CACTVS 3.385 CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)[C@@H]1C2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1([C@H]2CC=C([C@@H]1C2)C[N+](C)(C)Cc3ccc(cc3)c4ccccc4Br)C

IUPAC InChI

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

IUPAC InChI key

BDKXRZBYASMPGB-GMAHTHKFSA-N
4IE

wwPDB Information

Atom count

58 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-05

Last modified at

2023-11-24

Status

Released

Obsoleted

Not Assigned