BioLiP

PDB

BioLiP

PDB CCD ID:

2Y8

Number of entries in BioLiP:

Chemical formula:

C19 H22 F N5 O2 S2

InChI:

InChI=1S/C19H22FN5O2S2/c1-10-17(11(2)29-19-23-15(21)9-16(22)24-19)25-18(28-10)12-4-5-13(26-3)14(8-12)27-7-6-20/h4-5,8-9,11H,6-7H2,1-3H3,(H4,21,22,23,24)/t11-/m1/s1

InChIKey:

PLRSHXVGFPURIR-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)C(C)Sc3nc(cc(n3)N)N
ACDLabs 12.01	FCCOc1c(OC)ccc(c1)c2nc(c(s2)C)C(Sc3nc(N)cc(n3)N)C
CACTVS 3.385	COc1ccc(cc1OCCF)c2sc(C)c(n2)[C@@H](C)Sc3nc(N)cc(N)n3
OpenEye OEToolkits 1.7.6	Cc1c(nc(s1)c2ccc(c(c2)OCCF)OC)[C@@H](C)Sc3nc(cc(n3)N)N
CACTVS 3.385	COc1ccc(cc1OCCF)c2sc(C)c(n2)[CH](C)Sc3nc(N)cc(N)n3

Name:

(R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-methylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine;
2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine

ZINC:

ZINC000224698375

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).