SEQ2FUN

BioLiP

PDB CCD ID: A1EJ1
Number of entries in BioLiP: 0
Chemical formula: C14 H27 N3 O7
InChI: InChI=1S/C14H27N3O7/c1-8(19)17-10(12(21)13(22)11(20)7-18)6-16-5-3-2-4-9(15)14(23)24/h6,9-13,18,20-22H,2-5,7,15H2,1H3,(H,17,19)(H,23,24)/t9-,10-,11+,12+,13+/m0/s1
InChIKey: MFLCFYZVLUCMGR-KIJLLGNVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@@H](C=NCCCC[C@H](N)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
CACTVS 3.385CC(=O)N[CH](C=NCCCC[CH](N)C(O)=O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 2.0.7CC(=O)NC(C=NCCCCC(C(=O)O)N)C(C(C(CO)O)O)O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H](/C=N/CCCC[C@@H](C(=O)O)N)[C@H]([C@@H]([C@@H](CO)O)O)O
Name:(2~{S})-6-[(~{E})-[(2~{S},3~{R},4~{S},5~{R})-2-acetamido-3,4,5,6-tetrakis(oxidanyl)hexylidene]amino]-2-azanyl-hexanoic acid
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).