Chemical Components in the PDB

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OM3 : Summary

Code

OM3

One-letter code

X

Molecule name

(R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4-carboxy-1,3-benzodioxol-5-yl)methyl-[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl]-methyl-azanium

Formula

C25 H31 N2 O5

Formal charge

1

Molecular weight

439.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCOc4c3C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCO4
Canonical SMILES CACTVS 3.385 C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4OCOc4c3C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[NH+](Cc1ccccc1C(=O)NCC2CCCCC2)Cc3ccc4c(c3C(=O)O)OCO4

IUPAC InChI

InChI=1S/C25H30N2O5/c1-27(15-19-11-12-21-23(32-16-31-21)22(19)25(29)30)14-18-9-5-6-10-20(18)24(28)26-13-17-7-3-2-4-8-17/h5-6,9-12,17H,2-4,7-8,13-16H2,1H3,(H,26,28)(H,29,30)/p+1

IUPAC InChI key

STKSSLWZOAVRQS-UHFFFAOYSA-O
OM3

wwPDB Information

Atom count

63 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-01

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned