BioLiP

PDB

BioLiP

PDB CCD ID:

A0T

Number of entries in BioLiP:

Chemical formula:

C19 H21 F4 N5 O3

InChI:

InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)

InChIKey:

XCFLWTZSJYBCPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)ncc1C(F)(F)F
OpenEye OEToolkits 2.0.6	CCNc1c(cnc(n1)Nc2cc(c(cc2OC)C(=O)N3CCOCC3)F)C(F)(F)F

Name:

[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone

ChEMBL:

CHEMBL2178134

ZINC:

ZINC000095578650

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).