BioLiP

PDB

BioLiP

PDB CCD ID:

EY0

Number of entries in BioLiP:

Chemical formula:

C21 H24 F3 N5 O5 S

InChI:

InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)/t20-/m1/s1

InChIKey:

PRNXOFBDXNTIFG-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C(F)(F)F)Cc2c(c3c(s2)N(C(=O)N(C3=O)C)C(C)C)C(=O)N4CC(CO4)(C)O
CACTVS 3.385	CC(C)N1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C(F)(F)F)c2C(=O)N4C[C](C)(O)CO4
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C(F)(F)F)Cc2c(c3c(s2)N(C(=O)N(C3=O)C)C(C)C)C(=O)N4C[C@@](CO4)(C)O
CACTVS 3.385	CC(C)N1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C(F)(F)F)c2C(=O)N4C[C@@](C)(O)CO4

Name:

3-methyl-5-[[(4~{R})-4-methyl-4-oxidanyl-1,2-oxazolidin-2-yl]carbonyl]-6-[[5-methyl-3-(trifluoromethyl)-1~{H}-pyrazol-4-yl]methyl]-1-propan-2-yl-thieno[2,3-d]pyrimidine-2,4-dione

ZINC:

ZINC000141949902

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).