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BioLiP Library

PDB CCD ID: PDJ
Number of entries in BioLiP: 1
Chemical formula: C38 H75 N O5 S
InChI: InChI=1S/C38H75NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)43-32-36(34-45-33-35(39)31-40)44-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,40H,3-34,39H2,1-2H3/t35-,36-/m1/s1
InChIKey: BRVXVNDGAKVNMP-LQFQNGICSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)CO)OC(=O)CCCCCCCCCCCCCCC
ACDLabs 10.04O=C(OC(CSCC(N)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](CO)N)OC(=O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(CSCC(CO)N)OC(=O)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](N)CO)OC(=O)CCCCCCCCCCCCCCC
Name:(2R)-3-{[(2R)-2-AMINO-3-HYDROXYPROPYL]THIO}PROPANE-1,2-DIYL DIHEXADECANOATE
ZINC: ZINC000058638622
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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