BioLiP

PDB

BioLiP

PDB CCD ID:

TF2

Number of entries in BioLiP:

Chemical formula:

C19 H21 F3 N2 O4 S

InChI:

InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1

InChIKey:

SHEIQJGQDUYUBE-GOSISDBHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(N(c1ccccc1)CC)c2ccc(NC(=O)C(O)(C)C(F)(F)F)c(c2)C
OpenEye OEToolkits 1.5.0	CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C)NC(=O)C(C)(C(F)(F)F)O
CACTVS 3.341	CCN(c1ccccc1)[S](=O)(=O)c2ccc(NC(=O)[C](C)(O)C(F)(F)F)c(C)c2
CACTVS 3.341	CCN(c1ccccc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(C)c2
OpenEye OEToolkits 1.5.0	CC[N@@](c1ccccc1)S(=O)(=O)c2ccc(c(c2)C)NC(=O)[C@](C)(C(F)(F)F)O

Name:

(N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE

DrugBank:

DB08609

ZINC:

ZINC000001547315

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).