Chemical Components in the PDB

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WB9 : Summary

Code

WB9

One-letter code

X

Molecule name

4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium

Formula

C26 H41 Br N O4

Formal charge

1

Molecular weight

511.512 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(Br)c(C[N+]2(CCOCC[CH]3CC[CH]4C[CH]3C4(C)C)CCOCC2)cc1OC
SMILES OpenEye OEToolkits 2.0.7 CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC)C
Canonical SMILES CACTVS 3.385 COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1([C@@H]2CC[C@H]([C@H]1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC)C

IUPAC InChI

InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1/t19-,21+,22+/m0/s1

IUPAC InChI key

DDHUTBKXLWCZCO-KSEOMHKRSA-N
WB9

wwPDB Information

Atom count

73 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-22

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned