Chemical Components in the PDB

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DBU : Summary

Code

DBU

One-letter code

T

Molecule name

(2Z)-2-AMINOBUT-2-ENOIC ACID

Synonyms

Z-DEHYDROBUTYRINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z)-2-aminobut-2-enoic acid
OpenEye OEToolkits 1.5.0 (Z)-2-aminobut-2-enoic acid

Formula

C4 H7 N O2

Formal charge

0

Molecular weight

101.104 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=C/C)/N
SMILES CACTVS 3.341 CC=C(N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC=C(C(=O)O)N
Canonical SMILES CACTVS 3.341 C\C=C(/N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C\C=C(\C(=O)O)/N

IUPAC InChI

InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-

IUPAC InChI key

PAWSVPVNIXFKOS-IHWYPQMZSA-N
DBU

wwPDB Information

Atom count

14 (7 without Hydrogen)

Polymer type

Amino Acid

Type description

PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

THR

Defined at

2004-03-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned