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BioLiP

PDB CCD ID: 3E9
Number of entries in BioLiP: 4
Chemical formula: C15 H30 O7 P2
InChI: InChI=1S/C15H30O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,15H,5-6,8,10-12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+/t15-/m0/s1
InChIKey: UGQVBUXMCRXOIF-HNRFISLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.7.6C[C@@H](CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(OCCC(C)CC\C=C(/C)CC\C=C(/C)C)O
CACTVS 3.385C[C@H](CCO[P](O)(=O)O[P](O)(O)=O)CC\C=C(/C)CCC=C(C)C
CACTVS 3.385C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CCC=C(C)C
Name:(3S,6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl trihydrogen diphosphate
ZINC: ZINC000008216158
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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