BioLiP

PDB

BioLiP

PDB CCD ID:

EB6

Number of entries in BioLiP:

Chemical formula:

C33 H27 N O7

InChI:

InChI=1S/C33H27NO7/c1-39-26-18-14-23(30(35)21-26)15-19-31(36)41-25-16-12-22(13-17-25)20-29(33(38)40-2)34-28-11-7-6-10-27(28)32(37)24-8-4-3-5-9-24/h3-14,16-18,21,29,34-35H,20H2,1-2H3/t29-/m0/s1

InChIKey:

CEHNFAIQCQNZKE-LJAQVGFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[CH](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)O)C#CC(=O)Oc2ccc(cc2)C[C@@H](C(=O)OC)Nc3ccccc3C(=O)c4ccccc4
CACTVS 3.385	COC(=O)[C@H](Cc1ccc(OC(=O)C#Cc2ccc(OC)cc2O)cc1)Nc3ccccc3C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7	COc1ccc(c(c1)O)C#CC(=O)Oc2ccc(cc2)CC(C(=O)OC)Nc3ccccc3C(=O)c4ccccc4

Name:

methyl (2~{S})-3-[4-[3-(4-methoxy-2-oxidanyl-phenyl)prop-2-ynoyloxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate

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).