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BioLiP

PDB CCD ID: HHG
Number of entries in BioLiP: 3
Chemical formula: C9 H19 O7 P
InChI: InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1
InChIKey: FIMVTNBZKNVWDN-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O
CACTVS 3.341CCCCCC(=O)OC[C@H](O)CO[P](O)(O)=O
CACTVS 3.341CCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCCCC(=O)OCC(COP(=O)(O)O)O
ACDLabs 10.04O=P(O)(O)OCC(O)COC(=O)CCCCC
Name:(2R)-2-HYDROXY-3-(PHOSPHONOOXY)PROPYL HEXANOATE;
1-MONOHEXANOYL-2-HYDROXY-SN-GLYCERO-3-PHOSPHATE
DrugBank: DB04199
ZINC: ZINC000002392216
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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