BioLiP

PDB

BioLiP

PDB CCD ID:

X46

Number of entries in BioLiP:

Chemical formula:

C17 H15 N3 O2 S

InChI:

InChI=1S/C17H15N3O2S/c1-22-13-9-5-6-11(10-13)14(21)15-16(18)20-17(23-15)19-12-7-3-2-4-8-12/h2-10H,18H2,1H3,(H,19,20)

InChIKey:

LXKAYWZVBXYTGU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccccc3)N
ACDLabs 12.01	O=C(c1sc(nc1N)Nc2ccccc2)c3cccc(OC)c3
CACTVS 3.370	COc1cccc(c1)C(=O)c2sc(Nc3ccccc3)nc2N

Name:

[4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone

ChEMBL:

CHEMBL565033

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).