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BioLiP

PDB CCD ID: SC0
Number of entries in BioLiP: 2
Chemical formula: C17 H34 O6 P2
InChI: InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+
InChIKey: PFKBXXKNHWTTCS-PHEQNACWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC\C=C\CC(C\C=C\CCCCC)(P(=O)(O)O)P(=O)(O)O
ACDLabs 10.04O=P(O)(O)C(C/C=C/CCCCC)(C/C=C/CCCCC)P(=O)(O)O
CACTVS 3.341CCCCCC=CCC(CC=CCCCCC)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0CCCCCC=CCC(CC=CCCCCC)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341CCCCC\C=C\CC(C\C=C\CCCCC)([P](O)(O)=O)[P](O)(O)=O
Name:(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID)
ChEMBL: CHEMBL494708
DrugBank: DB08529
ZINC: ZINC000040955640
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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