BioLiP

PDB

BioLiP

PDB CCD ID:

S2E

Number of entries in BioLiP:

Chemical formula:

C23 H22 Cl N3 O3 S

InChI:

InChI=1S/C23H22ClN3O3S/c24-17-4-6-19(7-5-17)30-23(8-10-29-11-9-23)22(28)27-18-3-1-2-15(12-18)16-13-20(21(25)26)31-14-16/h1-7,12-14H,8-11H2,(H3,25,26)(H,27,28)

InChIKey:

MJMUMNHXDJSYIF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)NC(=O)C2(CCOCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
OpenEye OEToolkits 3.1.0.0	[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCOCC3)Oc4ccc(cc4)Cl)\N
CACTVS 3.385	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCOCC3)Oc4ccc(Cl)cc4)c2

Name:

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)oxane-4-carboxamide

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).