BioLiP

PDB

BioLiP

PDB CCD ID:

FMK

Number of entries in BioLiP:

Chemical formula:

C18 H16 F2 N8 O2

InChI:

InChI=1S/C18H16F2N8O2/c1-10(8-28-23-9-22-26-28)24-18-21-7-11-5-15(17(29)27(2)16(11)25-18)30-14-4-3-12(19)6-13(14)20/h3-7,9-10H,8H2,1-2H3,(H,21,24,25)/t10-/m0/s1

InChIKey:

WIGNNIARPGHXFO-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C@@H](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2
OpenEye OEToolkits 1.5.0	CC(Cn1ncnn1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4F)F)C
OpenEye OEToolkits 1.5.0	C[C@@H](Cn1ncnn1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4F)F)C
CACTVS 3.341	C[CH](Cn1ncnn1)Nc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2
ACDLabs 10.04	Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC(Cn3ncnn3)C)C)c(F)c4

Name:

6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

ChEMBL:

CHEMBL1232784

ZINC:

ZINC000058638645

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).