BioLiP

PDB

BioLiP

PDB CCD ID:

DWK

Number of entries in BioLiP:

Chemical formula:

C40 H48 N4 O15 P2

InChI:

InChI=1S/C40H48N4O15P2/c45-37(27-58-33-10-1-3-12-35(33)60(49,50)51)43-31-16-14-29(15-17-31)39(47)41-18-6-20-55-22-24-57-25-23-56-21-7-19-42-40(48)30-8-5-9-32(26-30)44-38(46)28-59-34-11-2-4-13-36(34)61(52,53)54/h1-5,8-17,26H,6-7,18-25,27-28H2,(H,41,47)(H,42,48)(H,43,45)(H,44,46)(H2,49,50,51)(H2,52,53,54)

InChIKey:

UMUYNCNMFPOMAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCCOCCOCCOCCCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4P(=O)(O)O)P(=O)(O)O
CACTVS 3.385	O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCCOCCOCCOCCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3

Name:

[2-[2-oxidanylidene-2-[[3-[3-[2-[2-[3-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid

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).