BioLiP

PDB

BioLiP

PDB CCD ID:

3KR

Number of entries in BioLiP:

Chemical formula:

C22 H23 F3 N2 O7 S

InChI:

InChI=1S/C22H23F3N2O7S/c1-32-15-14-27-12-10-21(11-13-27,20(28)26-29)35(30,31)19-8-6-17(7-9-19)33-16-2-4-18(5-3-16)34-22(23,24)25/h2-9H,10-15H2,1H3

InChIKey:

JMZMOQBVAXNXIQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COCCN1CCC(CC1)(C(=O)N=O)S(=O)(=O)c2ccc(cc2)Oc3ccc(cc3)OC(F)(F)F
CACTVS 3.352	COCCN1CCC(CC1)(C(=O)N=O)[S](=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2

Name:

1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide

ZINC:

ZINC000058655562

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).