BioLiP

PDB

BioLiP

PDB CCD ID:

D08

Number of entries in BioLiP:

Chemical formula:

C21 H30 N2 O6

InChI:

InChI=1S/C21H30N2O6/c1-27-19-7-6-15(12-20(19)28-16-4-2-3-5-16)18-13-17(29-22-18)14-21(26)23(8-10-24)9-11-25/h6-7,12,16-17,24-25H,2-5,8-11,13-14H2,1H3/t17-/m1/s1

InChIKey:

VUQABPCUWUTWEU-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc(cc1OC2CCCC2)C3=NO[C@H](C3)CC(=O)N(CCO)CCO
CACTVS 3.385	COc1ccc(cc1OC2CCCC2)C3=NO[C@@H](CC(=O)N(CCO)CCO)C3
CACTVS 3.385	COc1ccc(cc1OC2CCCC2)C3=NO[CH](CC(=O)N(CCO)CCO)C3
OpenEye OEToolkits 2.0.6	COc1ccc(cc1OC2CCCC2)C3=NOC(C3)CC(=O)N(CCO)CCO

Name:

2-[(5~{R})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]-~{N},~{N}-bis(2-hydroxyethyl)ethanamide

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).