BioLiP

PDB

BioLiP

PDB CCD ID:

A1CIO

Number of entries in BioLiP:

Chemical formula:

C19 H13 Br F3 N5 O S

InChI:

InChI=1S/C19H13BrF3N5OS/c20-12-4-1-10(2-5-12)14-8-24-16(26-14)9-25-17(29)28-18-27-13-6-3-11(19(21,22)23)7-15(13)30-18/h1-8H,9H2,(H,24,26)(H2,25,27,28,29)

InChIKey:

OEAUDGBEKDKCMR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1c2c[nH]c(n2)CNC(=O)Nc3nc4ccc(cc4s3)C(F)(F)F)Br
CACTVS 3.385	FC(F)(F)c1ccc2nc(NC(=O)NCc3[nH]cc(n3)c4ccc(Br)cc4)sc2c1
ACDLabs 14.52	Brc1ccc(cc1)c1nc([NH]c1)CNC(=O)Nc1nc2ccc(cc2s1)C(F)(F)F

Name:

N-{[4-(4-bromophenyl)-1H-imidazol-2-yl]methyl}-N'-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea

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).