BioLiP

PDB

BioLiP

PDB CCD ID:

KXU

Number of entries in BioLiP:

Chemical formula:

C18 H19 N5 O2 S

InChI:

InChI=1S/C18H19N5O2S/c1-11-7-14(4-5-19-11)9-20-17(24)16-8-15(25-23-16)10-26-18-21-12(2)6-13(3)22-18/h4-8H,9-10H2,1-3H3,(H,20,24)

InChIKey:

FPLTYHWZNYWMJS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(nc(n1)SCc2cc(no2)C(=O)NCc3ccnc(c3)C)C
ACDLabs 12.01	O=C(c1noc(c1)CSc2nc(cc(n2)C)C)NCc3ccnc(c3)C
CACTVS 3.385	Cc1cc(CNC(=O)c2cc(CSc3nc(C)cc(C)n3)on2)ccn1

Name:

5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide

ZINC:

ZINC000263620428

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).