BioLiP

PDB

BioLiP

PDB CCD ID:

G69

Number of entries in BioLiP:

Chemical formula:

C18 H22 F3 N3 O3 S

InChI:

InChI=1S/C18H22F3N3O3S/c1-11(2)28(26,27)23-16-6-13-4-3-12(5-14(13)7-16)8-24-9-15(10-25)17(22-24)18(19,20)21/h3-5,9,11,16,23,25H,6-8,10H2,1-2H3/t16-/m0/s1

InChIKey:

QMPOXUWXLXEAHD-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)Cn3cc(c(n3)C(F)(F)F)CO
ACDLabs 12.01	O=S(=O)(NC3Cc1c(cc(cc1)Cn2nc(c(c2)CO)C(F)(F)F)C3)C(C)C
OpenEye OEToolkits 1.7.0	CC(C)S(=O)(=O)NC1Cc2ccc(cc2C1)Cn3cc(c(n3)C(F)(F)F)CO
CACTVS 3.370	CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(n3)C(F)(F)F)cc2C1
CACTVS 3.370	CC(C)[S](=O)(=O)N[CH]1Cc2ccc(Cn3cc(CO)c(n3)C(F)(F)F)cc2C1

Name:

N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonami de;
(S)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamid e

ChEMBL:

CHEMBL1232932

ZINC:

ZINC000058638905

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).