SEQ2FUN

BioLiP

PDB CCD ID: DDE
Number of entries in BioLiP: 0
Chemical formula: C13 H24 N5 O3
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
InChIKey: FOOBQHKMWYGHCE-VHSXEESVSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+](C)(C)C(CCc1[nH]cc(n1)CC(C(=O)O)N)C(=O)N
CACTVS 3.341C[N+](C)(C)[CH](CCc1[nH]cc(C[CH](N)C(O)=O)n1)C(N)=O
ACDLabs 10.04O=C(O)C(N)Cc1nc(nc1)CCC(C(=O)N)[N+](C)(C)C
OpenEye OEToolkits 1.5.0C[N+](C)(C)[C@H](CCc1[nH]cc(n1)C[C@@H](C(=O)O)N)C(=O)N
CACTVS 3.341C[N+](C)(C)[C@H](CCc1[nH]cc(C[C@H](N)C(O)=O)n1)C(N)=O
Name:{3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM;
DIPHTHAMIDE;
2-(3-CARBOXYAMIDO-3-(TRIMETHYLAMMONIO)PROPYL)HISTIDINE
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).