BioLiP

PDB

BioLiP

PDB CCD ID:

2F5

Number of entries in BioLiP:

Chemical formula:

C22 H19 N5 O3

InChI:

InChI=1S/C22H19N5O3/c28-19(20-25-17-3-1-2-4-18(17)26-20)15-5-7-16(8-6-15)30-22-21(23-9-10-24-22)27-11-13-29-14-12-27/h1-10H,11-14H2,(H,25,26)

InChIKey:

YWFDAAMTUBHJGI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(nccn4)N5CCOCC5
CACTVS 3.385	O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4nccnc4N5CCOCC5)cc3
ACDLabs 12.01	O=C(c2nc1ccccc1n2)c5ccc(Oc4nccnc4N3CCOCC3)cc5

Name:

1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone

ChEMBL:

CHEMBL3086091

ZINC:

ZINC000095920893

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).