BioLiP

PDB

BioLiP

PDB CCD ID:

A1D72

Number of entries in BioLiP:

Chemical formula:

C25 H30 N8 O2 S

InChI:

InChI=1S/C25H30N8O2S/c1-16-22(36-25(26-2)29-16)20-6-8-28-24(32-20)30-18-4-5-19-17(14-18)15-21(31-19)23(34)27-7-3-9-33-10-12-35-13-11-33/h4-6,8,14-15,31H,3,7,9-13H2,1-2H3,(H,26,29)(H,27,34)(H,28,30,32)

InChIKey:

OTGQZMLMXDRMMX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(sc(n1)NC)c2ccnc(n2)Nc3ccc4c(c3)cc([nH]4)C(=O)NCCCN5CCOCC5
CACTVS 3.385	CNc1sc(c(C)n1)c2ccnc(Nc3ccc4[nH]c(cc4c3)C(=O)NCCCN5CCOCC5)n2

Name:

5-[[4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-~{N}-(3-morpholin-4-ylpropyl)-1~{H}-indole-2-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).