BioLiP

PDB

BioLiP

PDB CCD ID:

KR1

Number of entries in BioLiP:

Chemical formula:

C22 H20 F N5 O3

InChI:

InChI=1S/C22H20FN5O3/c1-11(2)18-19(20(29)15-5-12(3)4-13(6-15)9-24)28(22(31)27-21(18)30)10-14-7-16(23)26-17(25)8-14/h4-8,11H,10H2,1-3H3,(H2,25,26)(H,27,30,31)

InChIKey:

SORPAQIMHXALKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N
OpenEye OEToolkits 1.7.0	Cc1cc(cc(c1)C(=O)C2=C(C(=O)NC(=O)N2Cc3cc(nc(c3)F)N)C(C)C)C#N

Name:

3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile

ChEMBL:

CHEMBL1081651

ZINC:

ZINC000049036301

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).