Chemical Components in the PDB

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UM2 : Summary

Code

UM2

One-letter code

A

Molecule name

(2S)-2-amino-N-butyl-propanamide

Synonyms

N-butyl-L-alaninamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-butyl-L-alaninamide
OpenEye OEToolkits 1.5.0 (2S)-2-amino-N-butyl-propanamide

Formula

C7 H16 N2 O

Formal charge

0

Molecular weight

144.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCCC)C(N)C
SMILES CACTVS 3.341 CCCCNC(=O)[CH](C)N
SMILES OpenEye OEToolkits 1.5.0 CCCCNC(=O)C(C)N
Canonical SMILES CACTVS 3.341 CCCCNC(=O)[C@H](C)N
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCNC(=O)[C@H](C)N

IUPAC InChI

InChI=1S/C7H16N2O/c1-3-4-5-9-7(10)6(2)8/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m0/s1

IUPAC InChI key

XXYQJGUBGFEJMV-LURJTMIESA-N
UM2

wwPDB Information

Atom count

26 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

2009-03-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned