BioLiP

PDB

BioLiP

PDB CCD ID:

NGO

Number of entries in BioLiP:

Chemical formula:

C8 H14 N O5

InChI:

InChI=1S/C8H13NO5/c1-3-9-5-7(12)6(11)4(2-10)14-8(5)13-3/h4-8,10-12H,2H2,1H3/p+1/t4-,5-,6-,7-,8+/m1/s1

InChIKey:

PDBSWNMXMILYCQ-PVFLNQBWSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=[NH+]C2C(C(C(OC2O1)CO)O)O
OpenEye OEToolkits 1.5.0	CC1=[NH+][C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O1)CO)O)O
CACTVS 3.341	CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O1
CACTVS 3.341	CC1=[NH+][C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O1
ACDLabs 10.04	O1C(=[NH+]C2C(O)C(O)C(OC12)CO)C

Name:

2-METHYL-4,5-DIHYDRO-(1,2-DIDEOXY-ALPHA-D-GLUCOPYRANOSO)[2,1-D]-1,3-OXAZOLE;
N-ACETYLGLUCOSAMINE-OXAZOLINIUM ION INTERMEDIATE

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).