Chemical Components in the PDB

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C48 : Summary

Code

C48

One-letter code

X

Molecule name

N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-ETHYL)-SUCCINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~1~-[(1S)-1-benzyl-2-(dimethylamino)-2-oxoethyl]-2-oxo-N~4~-(2-pyridin-2-ylethyl)butanediamide
OpenEye OEToolkits 1.5.0 N-[(2S)-1-dimethylamino-1-oxo-3-phenyl-propan-2-yl]-2-oxo-N'-(2-pyridin-2-ylethyl)butanediamide

Formula

C22 H26 N4 O4

Formal charge

0

Molecular weight

410.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(C)C)C(NC(=O)C(=O)CC(=O)NCCc1ncccc1)Cc2ccccc2
SMILES CACTVS 3.341 CN(C)C(=O)[CH](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2
SMILES OpenEye OEToolkits 1.5.0 CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2
Canonical SMILES CACTVS 3.341 CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)CC(=O)NCCc2ccccn2

IUPAC InChI

InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1

IUPAC InChI key

ZPFPZRVOBBMZMP-SFHVURJKSA-N
C48

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-08-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned