BioLiP

PDB

BioLiP

PDB CCD ID:

A1ENX

Number of entries in BioLiP:

Chemical formula:

C19 H16 F N7 O S2

InChI:

InChI=1S/C19H16FN7OS2/c20-12-8-22-18(25-16(12)11-1-2-14-13(7-11)24-10-29-14)26-19-23-9-15(30-19)17(28)27-5-3-21-4-6-27/h1-2,7-10,21H,3-6H2,(H,22,23,25,26)

InChIKey:

OEDROIFJDAHTCX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cnc(Nc2sc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
OpenEye OEToolkits 2.0.7	c1cc2c(cc1c3c(cnc(n3)Nc4ncc(s4)C(=O)N5CCNCC5)F)ncs2

Name:

[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoranyl-pyrimidin-2-yl]amino]-1,3-thiazol-5-yl]-piperazin-1-yl-methanone

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).