BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7R

Number of entries in BioLiP:

Chemical formula:

C23 H18 Cl2 F3 N5 O2

InChI:

InChI=1S/C23H18Cl2F3N5O2/c24-14-6-15(8-30-7-14)33-20(34)18(13-1-2-17(26)16(25)5-13)19(32(4-3-29)21(33)35)31-11-22(12-31)9-23(27,28)10-22/h1-3,5-8,29H,4,9-12H2

InChIKey:

RXJZRRLUUSKVDH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(cc1Cl)C2=C(N3CC4(C3)CC(F)(F)C4)N(CC=N)C(=O)N(C2=O)c5cncc(Cl)c5
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C2=C(N(C(=O)N(C2=O)c3cc(cnc3)Cl)CC=N)N4CC5(C4)CC(C5)(F)F)Cl)F

Name:

1-(2-azanylideneethyl)-6-[6,6-bis(fluoranyl)-2-azaspiro[3.3]heptan-2-yl]-5-(3-chloranyl-4-fluoranyl-phenyl)-3-(5-chloranylpyridin-3-yl)pyrimidine-2,4-dione

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).