BioLiP

PDB

BioLiP

PDB CCD ID:

S25

Number of entries in BioLiP:

Chemical formula:

C20 H23 N7 O2 S

InChI:

InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)

InChIKey:

TWDABHIMTXVQHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1cnc(cc1N2CCOCC2)Nc3ncc(s3)c4cc(cnc4)C(=O)NCCN
CACTVS 3.370	NCCNC(=O)c1cncc(c1)c2sc(Nc3cc(ccn3)N4CCOCC4)nc2
ACDLabs 12.01	O=C(NCCN)c4cc(c1sc(nc1)Nc3nccc(N2CCOCC2)c3)cnc4

Name:

N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide

ChEMBL:

CHEMBL2010809

ZINC:

ZINC000034840685

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).