BioLiP

PDB

BioLiP

PDB CCD ID:

S2U

Number of entries in BioLiP:

Chemical formula:

C22 H23 N3 O3 S

InChI:

InChI=1S/C22H23N3O3S/c1-22(2,28-18-9-7-17(27-3)8-10-18)21(26)25-16-6-4-5-14(11-16)15-12-19(20(23)24)29-13-15/h4-13H,1-3H3,(H3,23,24)(H,25,26)

InChIKey:

ZQLNPUVERWATSL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
OpenEye OEToolkits 3.1.0.0	CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc3ccc(cc3)OC
OpenEye OEToolkits 3.1.0.0	[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)OC)/N

Name:

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy)-2-methyl-propanamide

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).