BioLiP

PDB

BioLiP

PDB CCD ID:

Z4S

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O5

InChI:

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

InChIKey:

PJFUEEUSPVNDFW-FMDGEEDCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NC2C(O)C(O)C1OC2OC1)C
CACTVS 3.370	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H]2CO[C@@H]1O2
OpenEye OEToolkits 1.7.6	CC(=O)NC1C(C(C2COC1O2)O)O
OpenEye OEToolkits 1.7.6	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H]2CO[C@@H]1O2)O)O
CACTVS 3.370	CC(=O)N[CH]1[CH](O)[CH](O)[CH]2CO[CH]1O2

Name:

1,6-anhydro-N-acetyl-beta-D-glucopyranosamine;
N-[(1R,2S,3R,4R,5R)-2,3-bis(oxidanyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanamide;
1,6-anhydro-N-acetyl-beta-D-glucosamine;
1,6-anhydro-N-acetyl-D-glucosamine;
1,6-anhydro-N-acetyl-glucosamine

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).