BioLiP

PDB

BioLiP

PDB CCD ID:

A1L6I

Number of entries in BioLiP:

Chemical formula:

C28 H33 F N8 O S

InChI:

InChI=1S/C28H33FN8OS/c1-5-35(6-2)28-32-22-9-7-19(15-23(22)39-28)25-21(29)17-31-27(34-25)33-24-10-8-20(16-30-24)26(38)37-13-11-36(12-14-37)18(3)4/h7-10,15-18H,5-6,11-14H2,1-4H3,(H,30,31,33,34)

InChIKey:

QXLHPZGOJNRMDZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)c1sc2cc(ccc2n1)c3nc(Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)ncc3F
OpenEye OEToolkits 2.0.7	CCN(CC)c1nc2ccc(cc2s1)c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCN(CC5)C(C)C)F

Name:

[6-[[4-[2-(diethylamino)-1,3-benzothiazol-6-yl]-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-(4-propan-2-ylpiperazin-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).