Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VBE : Summary

Code

VBE

One-letter code

X

Molecule name

1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1,5-dimethyl-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenylpropyl]pyridine-3-carboxamide

Formula

C20 H25 N3 O3

Formal charge

0

Molecular weight

355.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)CN(C[CH](C)c1ccccc1)C(=O)C2=CN(C)C(=O)C(=C2)C
SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=CN(C1=O)C)C(=O)N(CC(C)c2ccccc2)CC(=O)NC
Canonical SMILES CACTVS 3.385 CNC(=O)CN(C[C@@H](C)c1ccccc1)C(=O)C2=CN(C)C(=O)C(=C2)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=CN(C1=O)C)C(=O)N(C[C@@H](C)c2ccccc2)CC(=O)NC

IUPAC InChI

InChI=1S/C20H25N3O3/c1-14-10-17(12-22(4)19(14)25)20(26)23(13-18(24)21-3)11-15(2)16-8-6-5-7-9-16/h5-10,12,15H,11,13H2,1-4H3,(H,21,24)/t15-/m1/s1

IUPAC InChI key

HZVLFNBTVSYMSI-OAHLLOKOSA-N
VBE

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-04

Last modified at

2021-07-16

Status

Released

Obsoleted

Not Assigned