BioLiP

PDB

BioLiP

PDB CCD ID:

YAV

Number of entries in BioLiP:

Chemical formula:

C46 H40 N2 O10

InChI:

InChI=1S/C46H40N2O10/c1-29-9-13-39-35(23-29)37(27-43(49)50)41(57-39)15-11-31-5-3-7-33(25-31)45(53)47-17-19-55-21-22-56-20-18-48-46(54)34-8-4-6-32(26-34)12-16-42-38(28-44(51)52)36-24-30(2)10-14-40(36)58-42/h3-10,13-14,23-26H,17-22,27-28H2,1-2H3,(H,47,53)(H,48,54)(H,49,50)(H,51,52)

InChIKey:

CNJSVQQGSQPFLB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc2oc(C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#Cc5oc6ccc(C)cc6c5CC(O)=O)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)NCCOCCOCCNC(=O)c4cccc(c4)C#Cc5c(c6cc(ccc6o5)C)CC(=O)O)CC(=O)O

Name:

2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic 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).