BioLiP

PDB

BioLiP

PDB CCD ID:

4UE

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O2

InChI:

InChI=1S/C15H15N3O2/c1-3-20-15(19)13-7-11-6-10(4-5-12(11)17-13)14-8-16-9-18(14)2/h4-9,17H,3H2,1-2H3

InChIKey:

FOLNSFQIWULSJC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)c1[nH]c2ccc(cc2c1)c3cncn3C
OpenEye OEToolkits 1.9.2	CCOC(=O)c1cc2cc(ccc2[nH]1)c3cncn3C
ACDLabs 12.01	c1(cc2cc(nc2cc1)C(OCC)=O)c3cncn3C

Name:

ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-carboxylate

ChEMBL:

CHEMBL1939872

ZINC:

ZINC000082158424

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).