SEQ2FUN

BioLiP

PDB CCD ID: A1D7Q
Number of entries in BioLiP: 2
Chemical formula: C31 H56 N2 O10
InChI: InChI=1S/C31H56N2O10/c34-27(32-21-22-42-23-24-43-25-30(38)39)20-19-26(31(40)41)33-28(35)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-29(36)37/h26H,1-25H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H,40,41)/t26-/m0/s1
InChIKey: MOHNQANMYICFPX-SANMLTNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)O)C(=O)O
CACTVS 3.385OC(=O)CCCCCCCCCCCCCCCCCCC(=O)N[CH](CCC(=O)NCCOCCOCC(O)=O)C(O)=O
CACTVS 3.385OC(=O)CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(O)=O)C(O)=O
Name:20-[[(2~{S})-1-oxidanyl-1,5-bis(oxidanylidene)-5-[2-[2-(2-oxidanylideneethoxy)ethoxy]ethylamino]pentan-2-yl]amino]-20-oxidanylidene-icosanoic 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).