BioLiP

PDB

BioLiP

PDB CCD ID:

A1MDL

Number of entries in BioLiP:

Chemical formula:

C23 H21 F4 N7 O3

InChI:

InChI=1S/C23H21F4N7O3/c1-31-11-28-17(30-31)10-34-22(35)19-16(7-18(29-21(19)37-2)32-4-3-13(24)9-32)33(23(34)36)8-12-5-14(25)20(27)15(26)6-12/h5-7,11,13H,3-4,8-10H2,1-2H3/t13-/m1/s1

InChIKey:

QMMLYKGKFOSNGU-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cnc(n1)CN2C(=O)c3c(cc(nc3OC)N4CC[C@H](C4)F)N(C2=O)Cc5cc(c(c(c5)F)F)F
CACTVS 3.385	COc1nc(cc2N(Cc3cc(F)c(F)c(F)c3)C(=O)N(Cc4ncn(C)n4)C(=O)c12)N5CC[C@@H](F)C5
OpenEye OEToolkits 2.0.7	Cn1cnc(n1)CN2C(=O)c3c(cc(nc3OC)N4CCC(C4)F)N(C2=O)Cc5cc(c(c(c5)F)F)F
CACTVS 3.385	COc1nc(cc2N(Cc3cc(F)c(F)c(F)c3)C(=O)N(Cc4ncn(C)n4)C(=O)c12)N5CC[CH](F)C5

Name:

7-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[3,4,5-tris(fluoranyl)phenyl]methyl]pyrido[4,3-d]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).