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BioLiP Library

PDB CCD ID: 749
Number of entries in BioLiP: 2
Chemical formula: C21 H38 O6 P2
InChI: InChI=1S/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+
InChIKey: SQERRIVHBWCION-IWGRKNQJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)=CCCC(/C)=C/CC(C\C=C(/C)CCC=C(C)C)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=CCCC(=CCC(CC=C(C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O)C)C
OpenEye OEToolkits 1.7.0CC(=CCC/C(=C/CC(P(=O)(O)O)(P(=O)(O)O)C/C=C(/CCC=C(C)C)\C)/C)C
CACTVS 3.370CC(C)=CCCC(C)=CCC(CC=C(C)CCC=C(C)C)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(C/C=C(\C)CC\C=C(/C)C)(P(=O)(O)O)C\C=C(/C)CC\C=C(/C)C
Name:[(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)
ChEMBL: CHEMBL258994
ZINC: ZINC000029123084
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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