BioLiP

PDB

BioLiP

PDB CCD ID:

S3I

Number of entries in BioLiP:

Chemical formula:

C23 H23 N3 O3 S

InChI:

InChI=1S/C23H23N3O3S/c1-14(27)15-7-9-19(10-8-15)29-23(2,3)22(28)26-18-6-4-5-16(11-18)17-12-20(21(24)25)30-13-17/h4-13H,1-3H3,(H3,24,25)(H,26,28)

InChIKey:

FIJPVTLSUVVZPW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(=O)c1ccc(cc1)OC(C)(C)C(=O)Nc2cccc(c2)c3cc(sc3)C(=N)N
CACTVS 3.385	CC(=O)c1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
OpenEye OEToolkits 3.1.0.0	[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)C(=O)C)/N

Name:

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-ethanoylphenoxy)-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).