Chemical Components in the PDB

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621 : Summary

Code

621

One-letter code

X

Molecule name

N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-acetylglycyl-N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-L-serinamide
OpenEye OEToolkits 1.7.0 (2S)-2-(2-acetamidoethanoylamino)-3-hydroxy-N-[(3S)-1-hydroxy-5-methyl-2-oxo-hexan-3-yl]propanamide

Formula

C14 H25 N3 O6

Formal charge

0

Molecular weight

331.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)CO)CC(C)C)C(NC(=O)CNC(=O)C)CO
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH](CO)NC(=O)CNC(C)=O)C(=O)CO
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC(C(=O)CO)NC(=O)C(CO)NC(=O)CNC(=O)C
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(C)=O)C(=O)CO
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@@H](C(=O)CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)C

IUPAC InChI

InChI=1S/C14H25N3O6/c1-8(2)4-10(12(21)7-19)17-14(23)11(6-18)16-13(22)5-15-9(3)20/h8,10-11,18-19H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,23)/t10-,11-/m0/s1

IUPAC InChI key

XARLKHLSACMNTN-QWRGUYRKSA-N

Has sub-components

ACE , SER
621

wwPDB Information

Atom count

48 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned