BioLiP

PDB

BioLiP

PDB CCD ID:

D2W

Number of entries in BioLiP:

Chemical formula:

C26 H29 N3 O5

InChI:

InChI=1S/C26H29N3O5/c1-29(2)14-15-32-19-12-10-18(11-13-19)26(30)27-16-20-17-33-23-8-4-6-21(25(23)34-20)22-7-5-9-24(28-22)31-3/h4-13,20H,14-17H2,1-3H3,(H,27,30)/t20-/m1/s1

InChIKey:

SEONIINQKDOTIR-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(n1)c2cccc3OC[CH](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23
CACTVS 3.385	COc1cccc(n1)c2cccc3OC[C@@H](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23
OpenEye OEToolkits 2.0.6	CN(C)CCOc1ccc(cc1)C(=O)NCC2COc3cccc(c3O2)c4cccc(n4)OC
OpenEye OEToolkits 2.0.6	CN(C)CCOc1ccc(cc1)C(=O)NC[C@@H]2COc3cccc(c3O2)c4cccc(n4)OC

Name:

4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

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).