BioLiP

PDB

BioLiP

PDB CCD ID:

2NS

Number of entries in BioLiP:

Chemical formula:

C23 H20 N4 O4

InChI:

InChI=1S/C23H20N4O4/c1-28-18-10-13(11-19(29-2)22(18)30-3)26-23-27-17-9-5-7-15(21(17)31-23)14-6-4-8-16-20(14)25-12-24-16/h4-12H,1-3H3,(H,24,25)(H,26,27)

InChIKey:

ZWUCWBYYVLQXEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(Nc2oc3c(cccc3c4cccc5nc[nH]c45)n2)cc(OC)c1OC
OpenEye OEToolkits 1.7.6	COc1cc(cc(c1OC)OC)Nc2nc3cccc(c3o2)c4cccc5c4[nH]cn5
ACDLabs 12.01	O(c1cc(cc(OC)c1OC)Nc2nc3cccc(c3o2)c5cccc4ncnc45)C

Name:

7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

ChEMBL:

CHEMBL3298194

ZINC:

ZINC000098208217

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).