BioLiP

PDB

BioLiP

PDB CCD ID:

XSE

Number of entries in BioLiP:

Chemical formula:

C21 H18 F N7 O S

InChI:

InChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-17-16(9-13)26-12-31-17)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28)

InChIKey:

FXOGSEZDYASZGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1cc2ncsc2cc1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCNCC5)F)ncs2
CACTVS 3.385	Fc1cnc(Nc2ccc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4

Name:

(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone

ChEMBL:

CHEMBL5315629

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).