PDB Chemical Component DDE

Ideal Model

Chemical Description

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
Formula C13 H24 N5 O3
Formal charge 1
Molecular weight 298.361 g/mol
Component type L-PEPTIDE LINKING
Nonstandard Parent Id HIS

Chemical features

Atom count 45
Chiral atom count 2
Chiral atoms CA CBW
Observed leaving atoms OXT H2 HXT
Bond count 45
Aromatic bond count 5

Chemical Identifiers

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

Chemical Descriptors

Stereo SMILES (CACTVS) C[N+](C)(C)[C@H](CCc1[nH]cc(C[C@H](N)C(O)=O)n1)C(N)=O
SMILES (CACTVS) C[N+](C)(C)[CH](CCc1[nH]cc(C[CH](N)C(O)=O)n1)C(N)=O
Stereo SMILES (OpenEye) C[N+](C)(C)[C@H](CCc1[nH]cc(n1)C[C@@H](C(=O)O)N)C(=O)N
InChI descriptor InChI=1/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/fC13H24N5O3/h16,20H,15H2/q+1
InChIKey descriptor FOOBQHKMWYGHCE-IDFSYJPUDQ

Status Information

Last modified 2009-01-07
Created 2004-07-29
Release status REL
Model PDB code 1U2R
Processing site RCSB