BioLiP

PDB

BioLiP

PDB CCD ID:

A1EAA

Number of entries in BioLiP:

Chemical formula:

C29 H25 F N4 O4

InChI:

InChI=1S/C29H25FN4O4/c1-17-18(2)25(38-22-13-14-31-26(16-22)33-27(35)19-5-6-19)12-11-24(17)32-28(36)23-4-3-15-34(29(23)37)21-9-7-20(30)8-10-21/h3-4,7-16,19H,5-6H2,1-2H3,(H,32,36)(H,31,33,35)

InChIKey:

PETCZXAONWLUFT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(ccc1NC(=O)C2=CC=CN(C2=O)c3ccc(cc3)F)Oc4ccnc(c4)NC(=O)C5CC5)C
CACTVS 3.385	Cc1c(C)c(Oc2ccnc(NC(=O)C3CC3)c2)ccc1NC(=O)C4=CC=CN(C4=O)c5ccc(F)cc5

Name:

~{N}-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,3-dimethyl-phenyl]-1-(4-fluorophenyl)-2-oxidanylidene-pyridine-3-carboxamide;
Ripk3-IN-1

ChEMBL:

CHEMBL4551490

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).