BioLiP

PDB

BioLiP

PDB CCD ID:

07S

Number of entries in BioLiP:

Chemical formula:

C23 H27 N7 O2 S

InChI:

InChI=1S/C23H27N7O2S/c31-22(30-10-12-32-13-11-30)17-28-6-8-29(9-7-28)19-3-5-25-21(14-19)27-23-26-16-20(33-23)18-2-1-4-24-15-18/h1-5,14-16H,6-13,17H2,(H,25,26,27)

InChIKey:

QCBHCZCWZWNPGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1cc(cnc1)c2cnc(s2)Nc3cc(ccn3)N4CCN(CC4)CC(=O)N5CCOCC5
ACDLabs 12.01	O=C(N1CCOCC1)CN5CCN(c2cc(ncc2)Nc3ncc(s3)c4cccnc4)CC5
CACTVS 3.370	O=C(CN1CCN(CC1)c2ccnc(Nc3sc(cn3)c4cccnc4)c2)N5CCOCC5

Name:

1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone

ChEMBL:

CHEMBL2011328

ZINC:

ZINC000084602340

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).