BioLiP

PDB

BioLiP

PDB CCD ID:

D9N

Number of entries in BioLiP:

Chemical formula:

C28 H26 N2 O6 S2

InChI:

InChI=1S/C28H26N2O6S2/c1-3-38(33,34)23-12-8-19(9-13-23)15-25(31)30-26-16-22(18-37-26)24-5-4-14-29-27(24)36-17-20-6-10-21(11-7-20)28(32)35-2/h4-14,16,18H,3,15,17H2,1-2H3,(H,30,31)

InChIKey:

QOZJVJXEWQEQGR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccc(cc4)C(=O)OC
CACTVS 3.385	CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4)C(=O)OC)cc1

Name:

methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate

ChEMBL:

CHEMBL4168454

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).