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BioLiP

PDB CCD ID: PD7
Number of entries in BioLiP: 0
Chemical formula: C17 H33 O8 P
InChI: InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1
InChIKey: JAXUAGQDLYDLQB-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC(OC(=O)CCCCCC)COC(=O)CCCCCC)O
OpenEye OEToolkits 1.5.0CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC
CACTVS 3.341CCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCC
CACTVS 3.341CCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCC
OpenEye OEToolkits 1.5.0CCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCC
Name:(2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate
ChEMBL: CHEMBL482505
DrugBank: DB08376
ZINC: ZINC000013544791
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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