BioLiP

PDB

BioLiP

PDB CCD ID:

S8O

Number of entries in BioLiP:

Chemical formula:

C24 H24 Cl N3 O2 S

InChI:

InChI=1S/C24H24ClN3O2S/c25-18-7-9-20(10-8-18)30-24(11-2-1-3-12-24)23(29)28-19-6-4-5-16(13-19)17-14-21(22(26)27)31-15-17/h4-10,13-15H,1-3,11-12H2,(H3,26,27)(H,28,29)

InChIKey:

BCUGHKZCCBCPSF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCCCC3)Oc4ccc(cc4)Cl)/N
OpenEye OEToolkits 3.1.0.0	c1cc(cc(c1)NC(=O)C2(CCCCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
CACTVS 3.385	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc4ccc(Cl)cc4)c2

Name:

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-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).