BioLiP

PDB

BioLiP

PDB CCD ID:

AK7

Number of entries in BioLiP:

Chemical formula:

C17 H15 Br F3 N7 O S

InChI:

InChI=1S/C17H15BrF3N7OS/c18-12-13(22)25-8-26-14(12)23-5-4-11-7-24-16(30-11)28-15(29)27-10-3-1-2-9(6-10)17(19,20)21/h1-3,6-8H,4-5H2,(H3,22,23,25,26)(H2,24,27,28,29)

InChIKey:

RLZZNXXMMUZRIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1ncnc(NCCc2sc(NC(=O)Nc3cccc(c3)C(F)(F)F)nc2)c1Br
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)NC(=O)Nc2ncc(s2)CCNc3c(c(ncn3)N)Br)C(F)(F)F
ACDLabs 10.04	O=C(Nc1ncc(s1)CCNc2ncnc(N)c2Br)Nc3cccc(c3)C(F)(F)F

Name:

1-(5-{2-[(6-amino-5-bromopyrimidin-4-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

ZINC:

ZINC000058650141

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).