BioLiP

PDB

BioLiP

PDB CCD ID:

U82

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O

InChI:

InChI=1S/C20H19N3O/c1-20(2,3)15-6-4-13(5-7-15)16-12-24-18-9-8-17(23-19(16)18)14-10-21-22-11-14/h4-12H,1-3H3,(H,21,22)

InChIKey:

OOLXXVMFVSTNLJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)c2coc3c2nc(cc3)c4c[nH]nc4
CACTVS 3.385	CC(C)(C)c1ccc(cc1)c2coc3ccc(nc23)c4c[nH]nc4

Name:

3-(4-Tert-butylphenyl)-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine;
3-(4-~{tert}-butylphenyl)-5-(1~{H}-pyrazol-4-yl)furo[3,2-b]pyridine

ChEMBL:

CHEMBL4777288

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).