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BioLiP

PDB CCD ID: 1NH
Number of entries in BioLiP: 1
Chemical formula: C24 H30 O9 P2
InChI: InChI=1S/C24H30O9P2/c1-19(14-15-32-35(29,30)33-34(26,27)28)8-6-9-20(2)17-31-18-21-10-7-13-23(16-21)24(25)22-11-4-3-5-12-22/h3-5,7,9-14,16H,6,8,15,17-18H2,1-2H3,(H,29,30)(H2,26,27,28)/b19-14+,20-9+
InChIKey: IRMXEEMZDGNJKM-APFDVHGWSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(/COCc1cc(ccc1)C(=O)c2ccccc2)C
CACTVS 3.341C\C(CC\C=C(/C)COCc1cccc(c1)C(=O)c2ccccc2)=C/CO[P@@](O)(=O)O[P](O)(O)=O
CACTVS 3.341CC(CCC=C(C)COCc1cccc(c1)C(=O)c2ccccc2)=CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)COCc1cccc(c1)C(=O)c2ccccc2
OpenEye OEToolkits 1.5.0C/C(=C\CO[P@](=O)(O)OP(=O)(O)O)/CC\C=C(/C)\COCc1cccc(c1)C(=O)c2ccccc2
Name:(2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-DIENYL TRIHYDROGEN DIPHOSPHATE
ZINC: ZINC000015855180
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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