BioLiP

PDB

BioLiP

PDB CCD ID:

G2W

Number of entries in BioLiP:

Chemical formula:

C22 H22 F N5 O2

InChI:

InChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27)

InChIKey:

MFAKJGXMORSMIX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1OC2CN(C2)c3ccnc(n3)Nc4cccc(c4)C(=O)NC)F
CACTVS 3.385	CNC(=O)c1cccc(Nc2nccc(n2)N3CC(C3)Oc4ccc(F)cc4C)c1

Name:

3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide

ChEMBL:

CHEMBL3944666

ZINC:

ZINC000072316400

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).