BioLiP

PDB

BioLiP

PDB CCD ID:

K69

Number of entries in BioLiP:

Chemical formula:

C17 H20 N6 O2

InChI:

InChI=1S/C17H20N6O2/c1-21-13-4-3-12(9-14(13)22(2)17(21)24)20-15-10-16(19-11-18-15)23-5-7-25-8-6-23/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20)

InChIKey:

VTZPEUOJZAUNMQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2ccc(cc2N(C1=O)C)Nc3cc(ncn3)N4CCOCC4
CACTVS 3.385	CN1C(=O)N(C)c2cc(Nc3cc(ncn3)N4CCOCC4)ccc12

Name:

1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one

ZINC:

ZINC000006794095

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).