BioLiP

PDB

BioLiP

PDB CCD ID:

N8W

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O5

InChI:

InChI=1S/C9H14N2O5/c1-4(12)10-5-2-11-6(3-16-9(11)15)8(14)7(5)13/h5-8,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1

InChIKey:

MKTHKMZBVDELIA-OSMVPFSASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[CH]1CN2[CH](COC2=O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	CC(=O)N[C@H]1CN2[C@H](COC2=O)[C@@H]([C@@H]1O)O
CACTVS 3.385	CC(=O)N[C@H]1CN2[C@H](COC2=O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	CC(=O)NC1CN2C(COC2=O)C(C1O)O

Name:

~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]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).