BioLiP

PDB

BioLiP

PDB CCD ID:

X7R

Number of entries in BioLiP:

Chemical formula:

C25 H29 Cl2 F N2 O4 S

InChI:

InChI=1S/C25H29Cl2FN2O4S/c1-15(18-9-19(26)11-20(27)10-18)30-7-5-16(6-8-30)14-34-24-13-23(28)22(12-21(24)17-3-4-17)25(31)29-35(2,32)33/h9-13,15-17H,3-8,14H2,1-2H3,(H,29,31)/t15-/m0/s1

InChIKey:

SXOAHIZWCZOILH-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(cc2C2CC2)C(=O)NS(C)(=O)=O)CC1
OpenEye OEToolkits 2.0.7	C[C@@H](c1cc(cc(c1)Cl)Cl)N2CCC(CC2)COc3cc(c(cc3C4CC4)C(=O)NS(=O)(=O)C)F
OpenEye OEToolkits 2.0.7	CC(c1cc(cc(c1)Cl)Cl)N2CCC(CC2)COc3cc(c(cc3C4CC4)C(=O)NS(=O)(=O)C)F
CACTVS 3.385	C[CH](N1CCC(CC1)COc2cc(F)c(cc2C3CC3)C(=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4
CACTVS 3.385	C[C@H](N1CCC(CC1)COc2cc(F)c(cc2C3CC3)C(=O)N[S](C)(=O)=O)c4cc(Cl)cc(Cl)c4

Name:

5-cyclopropyl-4-({1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl}methoxy)-2-fluoro-N-(methanesulfonyl)benzamide

ChEMBL:

CHEMBL5094715

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).