BioLiP

PDB

BioLiP

PDB CCD ID:

F1N

Number of entries in BioLiP:

Chemical formula:

C25 H34 Cl N3 O6 S

InChI:

InChI=1S/C25H34ClN3O6S/c1-16(2)35-25-18(12-19(26)13-23(25)33-4)14-29-9-7-20(8-10-29)28-24(30)15-34-22-6-5-21(11-17(22)3)36(27,31)32/h5-6,11-13,16,20H,7-10,14-15H2,1-4H3,(H,28,30)(H2,27,31,32)

InChIKey:

IWMCULWPLNDDNK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc(ccc1OCC(=O)NC2CCN(CC2)Cc3cc(cc(c3OC(C)C)OC)Cl)S(=O)(=O)N
CACTVS 3.341	COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3C)[S](N)(=O)=O)c1OC(C)C
ACDLabs 10.04	O=S(=O)(N)c3ccc(OCC(=O)NC2CCN(Cc1c(OC(C)C)c(OC)cc(Cl)c1)CC2)c(c3)C

Name:

N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide;
N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide

ZINC:

ZINC000039030064

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).