BioLiP

PDB

BioLiP

PDB CCD ID:

557

Number of entries in BioLiP:

Chemical formula:

C17 H22 F3 N3 O3 S

InChI:

InChI=1S/C17H22F3N3O3S/c1-11(2)27(25,26)21-8-12(3)13-4-6-15(7-5-13)23-9-14(10-24)16(22-23)17(18,19)20/h4-7,9,11-12,21,24H,8,10H2,1-3H3/t12-/m1/s1

InChIKey:

JXMBLTBPIRRCAZ-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)n2cc(c(n2)C(F)(F)F)CO
CACTVS 3.370	CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F
OpenEye OEToolkits 1.7.0	C[C@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)n2cc(c(n2)C(F)(F)F)CO
ACDLabs 12.01	O=S(=O)(NCC(c1ccc(cc1)n2nc(c(c2)CO)C(F)(F)F)C)C(C)C
CACTVS 3.370	CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F

Name:

N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide;
(R)-N-(2-(4-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)propyl)propane-2-sulfonamide

ZINC:

ZINC000058633608

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).