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BioLiP

PDB CCD ID: DW8
Number of entries in BioLiP: 2
Chemical formula: C27 H38 N3 O10 P
InChI: InChI=1S/C27H38N3O10P/c1-2-11-28-25(31)10-13-37-15-17-39-18-16-38-14-12-29-27(33)21-6-5-7-22(19-21)30-26(32)20-40-23-8-3-4-9-24(23)41(34,35)36/h3-9,19H,2,10-18,20H2,1H3,(H,28,31)(H,29,33)(H,30,32)(H2,34,35,36)
InChIKey: QCXIKJJTWQFXSS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCNC(=O)CCOCCOCCOCCNC(=O)c1cccc(NC(=O)COc2ccccc2[P](O)(O)=O)c1
OpenEye OEToolkits 2.0.6CCCNC(=O)CCOCCOCCOCCNC(=O)c1cccc(c1)NC(=O)COc2ccccc2P(=O)(O)O
Name:[2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-(propylamino)propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]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)(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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