BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECD

Number of entries in BioLiP:

Chemical formula:

C29 H32 N4 O5 S2

InChI:

InChI=1S/C29H32N4O5S2/c1-5-30-29(35)32-40(36,37)28-24(16-23(39-28)15-19(2)3)21-13-11-20(12-14-21)17-33-25(18-34)27(38-4)31-26(33)22-9-7-6-8-10-22/h6-14,16,18-19H,5,15,17H2,1-4H3,(H2,30,32,35)

InChIKey:

QTOZBSNPDCWHPV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNC(=O)N[S](=O)(=O)c1sc(CC(C)C)cc1c2ccc(Cn3c(C=O)c(OC)nc3c4ccccc4)cc2
OpenEye OEToolkits 2.0.7	CCNC(=O)NS(=O)(=O)c1c(cc(s1)CC(C)C)c2ccc(cc2)Cn3c(c(nc3c4ccccc4)OC)C=O

Name:

1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea

ChEMBL:

CHEMBL4303593

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).