BioLiP

PDB

BioLiP

PDB CCD ID:

0I1

Number of entries in BioLiP:

Chemical formula:

C19 H20 F2 N4 O

InChI:

InChI=1S/C19H20F2N4O/c20-15-3-1-13(2-4-15)18-17(9-22-12-23-18)24-7-5-14(6-8-24)19(26)25-10-16(21)11-25/h1-4,9,12,14,16H,5-8,10-11H2

InChIKey:

UTHXOPCOQREWLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N4CC(C4)F)F
ACDLabs 12.01	FC1CN(C1)C(=O)C1CCN(CC1)c1cncnc1c1ccc(F)cc1

Name:

(3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone

ChEMBL:

CHEMBL4558147

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).