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BioLiP

PDB CCD ID: LBR
Number of entries in BioLiP: 1
Chemical formula: C30 H57 Br O5
InChI: InChI=1S/C30H57BrO5/c1-2-3-4-5-6-7-8-12-15-18-21-24-30(34)36-28(26-32)27-35-29(33)23-20-17-14-11-9-10-13-16-19-22-25-31/h28,32H,2-27H2,1H3/t28-/m0/s1
InChIKey: VHCCBJMTBOAHLF-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCBr
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCBr
ACDLabs 12.01BrCCCCCCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCC)=O)CO
CACTVS 3.385CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCCCCCCBr
Name:(2S)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate
ZINC: ZINC000263621119
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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