SEQ2FUN

BioLiP

PDB CCD ID: JEF
Number of entries in BioLiP: 30
Chemical formula: C30 H63 N O10
InChI: InChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22?,23-,24?,25-,26?,27+,28-,29+,30?/m1/s1
InChIKey: ICCXIDTYQFYPNV-RUMGZKRTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COCCOC(C)COC(C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)CO[CH](C)COCC(C)N
ACDLabs 10.04O(C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCC(N)C)CC(OCCOC)C
OpenEye OEToolkits 1.5.0C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OCC(C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N
CACTVS 3.341COCCOC(C)COC(C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COCC(C)N
OpenEye OEToolkits 1.5.0CC(COCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCOC)N
Name:O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500);
JEFFAMINE
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).