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BioLiP Library

PDB CCD ID: 8ND
Number of entries in BioLiP: 2
Chemical formula: C37 H73 N O5
InChI: InChI=1S/C37H73NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)42-34-35(33-41-32-31-38)43-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1
InChIKey: UWTLPHGXKLBELN-DHUJRADRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COCCN)OC(=O)CCCCCCCCCCCCCCC
ACDLabs 12.01C(COCCN)(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCN)OC(=O)CCCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](COCCN)OC(=O)CCCCCCCCCCCCCCC
Name:(2S)-3-(2-aminoethoxy)propane-1,2-diyl dihexadecanoate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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