BioLiP

PDB

BioLiP

PDB CCD ID:

A1L3G

Number of entries in BioLiP:

Chemical formula:

C23 H27 N3 O4

InChI:

InChI=1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3/t19-/m1/s1

InChIKey:

NUIKTBLZSPQGCP-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1ccc(cc1OCC)c2nc(no2)c3cccc4c3CC[C@H]4NCCO
CACTVS 3.385	CCOc1ccc(cc1OCC)c2onc(n2)c3cccc4[CH](CCc34)NCCO
CACTVS 3.385	CCOc1ccc(cc1OCC)c2onc(n2)c3cccc4[C@@H](CCc34)NCCO
OpenEye OEToolkits 2.0.7	CCOc1ccc(cc1OCC)c2nc(no2)c3cccc4c3CCC4NCCO

Name:

2-[[(1~{R})-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1~{H}-inden-1-yl]amino]ethanol

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).