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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 3XQ
Number of entries in BioLiP: 11
Chemical formula: C21 H42 O4
InChI: InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1
InChIKey: VBICKXHEKHSIBG-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
ACDLabs 12.01O=C(OCC(O)CO)CCCCCCCCCCCCCCCCC
Name:(2S)-2,3-dihydroxypropyl octadecanoate
ZINC: ZINC000032839026

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).
  • 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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