BioLiP

PDB

BioLiP

PDB CCD ID:

2WG

Number of entries in BioLiP:

Chemical formula:

C15 H15 N5 O3

InChI:

InChI=1S/C15H15N5O3/c1-23-15-10(12(16)21)7-18-13(20-15)9-4-5-17-11(6-9)19-14(22)8-2-3-8/h4-8H,2-3H2,1H3,(H2,16,21)(H,17,19,22)

InChIKey:

FGIRBKPXCMZGGV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1nc(ncc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6	COc1c(cnc(n1)c2ccnc(c2)NC(=O)C3CC3)C(=O)N
ACDLabs 12.01	O=C(Nc1nccc(c1)c2nc(OC)c(cn2)C(=O)N)C3CC3

Name:

2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide

ChEMBL:

CHEMBL3410110

ZINC:

ZINC000230838485

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).