BioLiP

PDB

BioLiP

PDB CCD ID:

NRK

Number of entries in BioLiP:

Chemical formula:

C22 H20 F2 N4 O2

InChI:

InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1

InChIKey:

MUGXRYIUWFITCP-PGRDOPGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cnc(n1)C)OCC2(CC2C(=O)Nc3ccc(cn3)F)c4cccc(c4)F
CACTVS 3.385	Cc1ncc(OC[C@]2(C[C@H]2C(=O)Nc3ccc(F)cn3)c4cccc(F)c4)c(C)n1
OpenEye OEToolkits 2.0.7	Cc1c(cnc(n1)C)OC[C@]2(C[C@H]2C(=O)Nc3ccc(cn3)F)c4cccc(c4)F
CACTVS 3.385	Cc1ncc(OC[C]2(C[CH]2C(=O)Nc3ccc(F)cn3)c4cccc(F)c4)c(C)n1

Name:

(1~{R},2~{S})-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]-~{N}-(5-fluoranylpyridin-2-yl)-2-(3-fluorophenyl)cyclopropane-1-carboxamide

ChEMBL:

CHEMBL3545367

DrugBank:

DB11951

ZINC:

ZINC000118073503

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).