BioLiP

PDB

BioLiP

PDB CCD ID:

9PJ

Number of entries in BioLiP:

Chemical formula:

C22 H15 F7 N4 O3

InChI:

InChI=1S/C22H15F7N4O3/c1-9-12(6-30)3-11(18(24)25)5-15(9)36-16-17(22(28,29)21(26)27)31-8-33(20(16)35)7-13-4-14(23)19(34)32-10(13)2/h3-5,8,13,18,21H,7H2,1-2H3/t13-/m0/s1

InChIKey:

YVSVCEXZEPOJHL-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=NC(=O)C(=C[C@H]1CN2C=NC(=C(Oc3cc(cc(C#N)c3C)C(F)F)C2=O)C(F)(F)C(F)F)F
ACDLabs 12.01	FC(F)C(F)(F)C=1N=CN(CC2C=C(F)C(=O)N=C2C)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F
OpenEye OEToolkits 2.0.7	Cc1c(cc(cc1OC2=C(N=CN(C2=O)CC3C=C(C(=O)N=C3C)F)C(C(F)F)(F)F)C(F)F)C#N
CACTVS 3.385	CC1=NC(=O)C(=C[CH]1CN2C=NC(=C(Oc3cc(cc(C#N)c3C)C(F)F)C2=O)C(F)(F)C(F)F)F

Name:

5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile

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).