Chemical Components in the PDB

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DDE : Summary

Code

DDE

One-letter code

H

Molecule name

{3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM

Synonyms

DIPHTHAMIDE
2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROPYL)HISTIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-1-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}-N,N,N-trimethyl-1-oxobutan-2-aminium
OpenEye OEToolkits 1.5.0 [(2R)-1-amino-4-[4-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-1H-imidazol-2-yl]-1-oxo-butan-2-yl]-trimethyl-azanium

Formula

C13 H24 N5 O3

Formal charge

1

Molecular weight

298.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc1nc(nc1)CCC(C(=O)N)[N+](C)(C)C
SMILES CACTVS 3.341 C[N+](C)(C)[CH](CCc1[nH]cc(C[CH](N)C(O)=O)n1)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)C(CCc1[nH]cc(n1)CC(C(=O)O)N)C(=O)N
Canonical SMILES CACTVS 3.341 C[N+](C)(C)[C@H](CCc1[nH]cc(C[C@H](N)C(O)=O)n1)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)[C@H](CCc1[nH]cc(n1)C[C@@H](C(=O)O)N)C(=O)N

IUPAC InChI

InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10+/m0/s1

IUPAC InChI key

FOOBQHKMWYGHCE-VHSXEESVSA-O
DDE

wwPDB Information

Atom count

45 (21 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

HIS

Defined at

2004-07-29

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned