BioLiP

PDB

BioLiP

PDB CCD ID:

3LZ

Number of entries in BioLiP:

Chemical formula:

C19 H19 N5 O2 S

InChI:

InChI=1S/C19H19N5O2S/c1-3-14-15(7-6-10-21-14)26-16-11-13(27-17-8-4-5-9-22-17)12-23-18(16)24-19(25)20-2/h4-12H,3H2,1-2H3,(H2,20,23,24,25)

InChIKey:

PIGWQTQWPKNWHF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NC)Nc3ncc(Sc1ncccc1)cc3Oc2cccnc2CC
OpenEye OEToolkits 1.7.6	CCc1c(cccn1)Oc2cc(cnc2NC(=O)NC)Sc3ccccn3
CACTVS 3.385	CCc1ncccc1Oc2cc(Sc3ccccn3)cnc2NC(=O)NC

Name:

1-{3-[(2-ethylpyridin-3-yl)oxy]-5-(pyridin-2-ylsulfanyl)pyridin-2-yl}-3-methylurea

ChEMBL:

CHEMBL3338060

ZINC:

ZINC000213030251

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).