BioLiP

PDB

BioLiP

PDB CCD ID:

A1EF9

Number of entries in BioLiP:

Chemical formula:

C23 H30 F3 N5 O4 S

InChI:

InChI=1S/C23H30F3N5O4S/c1-29-20(16-21(28-29)23(24,25)26)22(32)27-17-5-7-19(8-6-17)36(33,34)31-10-3-2-4-18(31)9-11-30-12-14-35-15-13-30/h5-8,16,18H,2-4,9-15H2,1H3,(H,27,32)/t18-/m0/s1

InChIKey:

JVZHTUQIMBYDSX-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[CH]3CCN4CCOCC4)C(F)(F)F
OpenEye OEToolkits 2.0.7	Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC[C@H]3CCN4CCOCC4
OpenEye OEToolkits 2.0.7	Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3CCN4CCOCC4
CACTVS 3.385	Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[C@H]3CCN4CCOCC4)C(F)(F)F

Name:

2-methyl-~{N}-[4-[(2~{S})-2-(2-morpholin-4-ylethyl)piperidin-1-yl]sulfonylphenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

ChEMBL:

CHEMBL2058807

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).