BioLiP

PDB

BioLiP

PDB CCD ID:

W3W

Number of entries in BioLiP:

Chemical formula:

C21 H16 F2 N4 O2

InChI:

InChI=1S/C21H16F2N4O2/c1-12(13-3-2-4-14(5-13)19-9-24-11-25-19)27-10-18(20(28)26-21(27)29)15-6-16(22)8-17(23)7-15/h2-12H,1H3,(H,24,25)(H,26,28,29)/t12-/m0/s1

InChIKey:

BZAXKVPYXQKLNZ-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3cccc(c3)c4[nH]cnc4
CACTVS 3.385	C[C@H](N1C=C(C(=O)NC1=O)c2cc(F)cc(F)c2)c3cccc(c3)c4[nH]cnc4
OpenEye OEToolkits 2.0.7	CC(c1cccc(c1)c2cnc[nH]2)N3C=C(C(=O)NC3=O)c4cc(cc(c4)F)F
OpenEye OEToolkits 2.0.7	C[C@@H](c1cccc(c1)c2cnc[nH]2)N3C=C(C(=O)NC3=O)c4cc(cc(c4)F)F

Name:

5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-[3-(1H-imidazol-5-yl)phenyl]ethyl]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).