BioLiP

PDB

BioLiP

PDB CCD ID:

5C2

Number of entries in BioLiP:

Chemical formula:

C18 H17 N5 O2 S

InChI:

InChI=1S/C18H17N5O2S/c1-11(2)23-16-12(8-21-23)6-13(7-19-16)17(24)20-9-14-10-25-18(22-14)15-4-3-5-26-15/h3-8,10-11H,9H2,1-2H3,(H,20,24)

InChIKey:

OISFTLSEOJZOQD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)n1ncc2cc(cnc12)C(=O)NCc3coc(n3)c4sccc4
OpenEye OEToolkits 1.9.2	CC(C)n1c2c(cc(cn2)C(=O)NCc3coc(n3)c4cccs4)cn1
ACDLabs 12.01	N(Cc1nc(oc1)c2cccs2)C(c4cc3cnn(C(C)C)c3nc4)=O

Name:

1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

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).