SEQ2FUN

BioLiP

PDB CCD ID: 7YH
Number of entries in BioLiP: 0
Chemical formula: C29 H49 Br I N O8 P
InChI: InChI=1S/C29H48BrINO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-28(33)37-22-27(23-39-41(35,36)38-18-17-32(2,3)4)40-29(34)24-19-25(30)21-26(31)20-24/h19-21,27H,5-18,22-23H2,1-4H3/p+1/t27-/m1/s1
InChIKey: RDKBFTQTYYTUKD-HHHXNRCGSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)c1cc(cc(c1)I)Br
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)c1cc(cc(c1)I)Br
CACTVS 3.385CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)c1cc(Br)cc(I)c1
CACTVS 3.385CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)c1cc(Br)cc(I)c1
Name:2-[[(2R)-2-(3-bromanyl-5-iodanyl-phenyl)carbonyloxy-3-tetradecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).