BioLiP

PDB

BioLiP

PDB CCD ID:

DKK

Number of entries in BioLiP:

Chemical formula:

C19 H20 F3 N7 O2

InChI:

InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)

InChIKey:

STHCHQXQLDMISY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)ccc1C#N
ACDLabs 10.04	FC(F)(c1ncccc1)CNc2ccc(C#N)c(c2F)CC(=O)NCCONC(=[N@H])N
OpenEye OEToolkits 1.5.0	[H]N=C(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#N
OpenEye OEToolkits 1.5.0	[H]/N=C(\N)/NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccn2)(F)F)C#N

Name:

N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide

ChEMBL:

CHEMBL257543

DrugBank:

DB07665

ZINC:

ZINC000029042456

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).