Chemical Components in the PDB

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7TB : Summary

Code

7TB

One-letter code

X

Molecule name

2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbonylamino]benzoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 diethyl-methyl-[2-[4-[(2-octoxyphenyl)carbonylamino]phenyl]carbonyloxyethyl]azanium

Formula

C29 H43 N2 O4

Formal charge

1

Molecular weight

483.663 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC
Canonical SMILES CACTVS 3.385 CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC

IUPAC InChI

InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1

IUPAC InChI key

NQHNLNLJPDMBFN-UHFFFAOYSA-O
7TB

wwPDB Information

Atom count

78 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-01

Last modified at

2022-04-29

Status

Released

Obsoleted

Not Assigned