BioLiP

PDB

BioLiP

PDB CCD ID:

A1JET

Number of entries in BioLiP:

Chemical formula:

C12 H18 N2 O5

InChI:

InChI=1S/C12H18N2O5/c1-17-12(16)10-7-19-11(14-10)9(6-15)13-8-2-4-18-5-3-8/h7-9,13,15H,2-6H2,1H3/t9-/m0/s1

InChIKey:

NTVUKUUZNZRSKG-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)c1coc(n1)C(CO)NC2CCOCC2
CACTVS 3.385	COC(=O)c1coc(n1)[CH](CO)NC2CCOCC2
CACTVS 3.385 OpenEye OEToolkits 2.0.7	COC(=O)c1coc(n1)[C@H](CO)NC2CCOCC2

Name:

methyl 2-[(1~{S})-1-(oxan-4-ylamino)-2-oxidanyl-ethyl]-1,3-oxazole-4-carboxylate

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).