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BioLiP

PDB CCD ID: 2DE
Number of entries in BioLiP: 2
Chemical formula: C14 H26 O7 P2
InChI: InChI=1S/C14H26O7P2/c1-13(2)9-8-11-14(3)10-6-4-5-7-12-20-23(18,19)21-22(15,16)17/h5,7,9-10H,4,6,8,11-12H2,1-3H3,(H,18,19)(H2,15,16,17)/b7-5+,14-10+
InChIKey: AFSHNJXUHHFZPQ-XOBXVUKQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)=CCC/C(C)=C/CC/C=C/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=CCC/C(=C/CC/C=C/CO[P@](=O)(O)OP(=O)(O)O)/C)C
CACTVS 3.370CC(C)=CCCC(C)=CCCC=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OP(=O)(OC/C=C/CC\C=C(/C)CC\C=C(/C)C)O
OpenEye OEToolkits 1.7.0CC(=CCCC(=CCCC=CCOP(=O)(O)OP(=O)(O)O)C)C
Name:(2E,6E)-7,11-dimethyldodeca-2,6,10-trien-1-yl trihydrogen diphosphate
ChEMBL: CHEMBL1229905
ZINC: ZINC000013542325
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)(download the PDF file).
  • 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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