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BioLiP

PDB CCD ID: 6R2
Number of entries in BioLiP: 3
Chemical formula: C16 H28 Cl2 O6 P2
InChI: InChI=1S/C16H28Cl2O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-26(22,23)16(17,18)25(19,20)21/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,22,23)(H2,19,20,21)/b14-9+,15-11+
InChIKey: SCZVAQFGXARGRA-YFVJMOTDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=CCC/C(=C/CC/C(=C/COP(=O)(C(P(=O)(O)O)(Cl)Cl)O)/C)/C)C
CACTVS 3.385CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O
OpenEye OEToolkits 2.0.5CC(=CCCC(=CCCC(=CCOP(=O)(C(P(=O)(O)O)(Cl)Cl)O)C)C)C
Name:[bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid
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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