BioLiP

PDB

BioLiP

PDB CCD ID:

94U

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O S

InChI:

InChI=1S/C16H18N4OS/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(21)13-9-14-15(19-13)17-10-22-14/h5-10,19H,3-4H2,1-2H3,(H,18,21)

InChIKey:

TVTVLXWVEVEQPY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3
CACTVS 3.385	CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1
ACDLabs 12.01	c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn3

Name:

N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

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).