BioLiP

PDB

BioLiP

PDB CCD ID:

6JC

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 O

InChI:

InChI=1S/C12H11N3O/c1-7-11(8(2)16-15-7)10-5-9-3-4-13-12(9)14-6-10/h3-6H,1-2H3,(H,13,14)

InChIKey:

UKELRNSNPZHDOM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1onc(C)c1c2cnc3[nH]ccc3c2
OpenEye OEToolkits 2.0.4	Cc1c(c(on1)C)c2cc3cc[nH]c3nc2
ACDLabs 12.01	c1(cc2ccnc2nc1)c3c(noc3C)C

Name:

5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

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).