BioLiP

PDB

BioLiP

PDB CCD ID:

OVY

Number of entries in BioLiP:

Chemical formula:

C11 H20 N2 O9

InChI:

InChI=1S/C11H20N2O9/c1-4(15)12-8(10(19)9(18)7(17)3-14)6(16)2-5(13-22)11(20)21/h6-10,14,16-19,22H,2-3H2,1H3,(H,12,15)(H,20,21)/b13-5+/t6-,7+,8+,9+,10+/m0/s1

InChIKey:

ROZSOFSDDJZICT-HMLDMLNFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N[C@H]([C@H](C/C(=N\O)/C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O
OpenEye OEToolkits 2.0.7	CC(=O)NC(C(CC(=NO)C(=O)O)O)C(C(C(CO)O)O)O
CACTVS 3.385	CC(=O)N[C@H]([C@@H](O)C\C(=N/O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO
ACDLabs 12.01	C(NC(C(C(C(CO)O)O)O)C(C/C(C(O)=O)=N\O)O)(C)=O
CACTVS 3.385	CC(=O)N[CH]([CH](O)CC(=NO)C(O)=O)[CH](O)[CH](O)[CH](O)CO

Name:

(2E,4S,5R,6R,7S,8R)-5-(acetylamino)-4,6,7,8,9-pentahydroxy-2-(hydroxyimino)nonanoic acid (non-preferred name)

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).