BioLiP

PDB

BioLiP

PDB CCD ID:

A1BMG

Number of entries in BioLiP:

Chemical formula:

C21 H19 N3 O4

InChI:

InChI=1S/C21H19N3O4/c1-26-17-9-12(10-18(27-2)20(17)28-3)19(25)21-23-11-16(24-21)13-5-4-6-15-14(13)7-8-22-15/h4-11,22H,1-3H3,(H,23,24)

InChIKey:

UBTWEWDUQYSFCL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)C(=O)c2[nH]cc(n2)c3cccc4[nH]ccc34
ACDLabs 14.52	O=C(c1nc(c[NH]1)c1cccc2[NH]ccc12)c1cc(OC)c(OC)c(OC)c1
OpenEye OEToolkits 3.1.0.0	COc1cc(cc(c1OC)OC)C(=O)c2[nH]cc(n2)c3cccc4c3cc[nH]4

Name:

[(4M)-4-(1H-indol-4-yl)-1H-imidazol-2-yl](3,4,5-trimethoxyphenyl)methanone

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).