BioLiP

PDB

BioLiP

PDB CCD ID:

34U

Number of entries in BioLiP:

Chemical formula:

C24 H27 N5 O2

InChI:

InChI=1S/C24H27N5O2/c1-30-13-14-31-19-6-7-21-20(15-19)26-16-29(21)23-8-5-17-3-2-4-22(24(17)27-23)28-11-9-18(25)10-12-28/h2-8,15-16,18H,9-14,25H2,1H3

InChIKey:

DEEOXSOLTLIWMG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(C)CCOc1cc2ncn(c2cc1)c4nc3c(cccc3cc4)N5CCC(N)CC5
CACTVS 3.385	COCCOc1ccc2n(cnc2c1)c3ccc4cccc(N5CCC(N)CC5)c4n3
OpenEye OEToolkits 1.7.6	COCCOc1ccc2c(c1)ncn2c3ccc4cccc(c4n3)N5CCC(CC5)N

Name:

1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine

ChEMBL:

CHEMBL4303508

ZINC:

ZINC000006717217

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).