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BioLiP

PDB CCD ID: 44G
Number of entries in BioLiP: 3
Chemical formula: C18 H35 O10 P
InChI: InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
InChIKey: CNAHGDCINXNHER-CVEARBPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCC
OpenEye OEToolkits 1.9.2CCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCC
OpenEye OEToolkits 1.9.2CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC
ACDLabs 12.01O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCC)CCCCC
CACTVS 3.385CCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCC
Name:(2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
ZINC: ZINC000033971124
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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