BioLiP

PDB

BioLiP

PDB CCD ID:

Z7I

Number of entries in BioLiP:

Chemical formula:

C23 H29 Cl2 N3 O5 S

InChI:

InChI=1S/C23H29Cl2N3O5S/c1-14(2)18-12-17(13-26-23(18)32-3)33-22-19(24)10-16(11-20(22)25)27-21(29)9-15-5-7-28(8-6-15)34(4,30)31/h10-15H,5-9H2,1-4H3,(H,27,29)

InChIKey:

CMWKFXBFRJPOBS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(c(ncc(c1)Oc2c(Cl)cc(cc2Cl)NC(=O)CC3CCN(S(C)(=O)=O)CC3)OC)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)c1cc(cnc1OC)Oc2c(cc(cc2Cl)NC(=O)CC3CCN(CC3)S(=O)(=O)C)Cl
CACTVS 3.385	COc1ncc(Oc2c(Cl)cc(NC(=O)CC3CCN(CC3)[S](C)(=O)=O)cc2Cl)cc1C(C)C

Name:

N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide

ChEMBL:

CHEMBL4796044

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).