Chemical Components in the PDB

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5TB : Summary

Code

5TB

One-letter code

X

Molecule name

3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one

Formula

C20 H31 N3 O

Formal charge

0

Molecular weight

329.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3
SMILES OpenEye OEToolkits 2.0.4 CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3
Canonical SMILES CACTVS 3.385 CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3
Canonical SMILES OpenEye OEToolkits 2.0.4 CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3

IUPAC InChI

InChI=1S/C20H31N3O/c1-21-15-18-7-10-19(11-8-18)22-13-4-14-23(16-22)20(24)12-9-17-5-2-3-6-17/h7-8,10-11,17,21H,2-6,9,12-16H2,1H3

IUPAC InChI key

FGLHMHLKBALILM-UHFFFAOYSA-N
5TB

wwPDB Information

Atom count

55 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-27

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned