BioLiP

PDB

BioLiP

PDB CCD ID:

XQR

Number of entries in BioLiP:

Chemical formula:

C22 H19 F3 N4 O3 S2

InChI:

InChI=1S/C22H19F3N4O3S2/c23-22(24,25)15-3-1-14(2-4-15)11-20-18-12-29(10-9-19(18)27-13-28-20)21(30)33-16-5-7-17(8-6-16)34(26,31)32/h1-8,13H,9-12H2,(H2,26,31,32)

InChIKey:

LGZAAWJQNNMFFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cc2c3c(ncn2)CCN(C3)C(=O)Sc4ccc(cc4)S(=O)(=O)N)C(F)(F)F
CACTVS 3.385	N[S](=O)(=O)c1ccc(SC(=O)N2CCc3ncnc(Cc4ccc(cc4)C(F)(F)F)c3C2)cc1
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)Cc1ncnc2CCN(Cc12)C(=O)Sc1ccc(cc1)S(N)(=O)=O

Name:

S-(4-sulfamoylphenyl) 4-{[4-(trifluoromethyl)phenyl]methyl}-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbothioate

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).