BioLiP

PDB

BioLiP

PDB CCD ID:

XPJ

Number of entries in BioLiP:

Chemical formula:

C7 H17 N O5

InChI:

InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6-,7+/m0/s1

InChIKey:

MBBZMMPHUWSWHV-BNHYGAARSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
CACTVS 3.385	CNC[CH](O)[CH](O)[CH](O)[CH](O)CO
OpenEye OEToolkits 2.0.7	CNC[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O
OpenEye OEToolkits 2.0.7	CNCC(C(C(C(CO)O)O)O)O
ACDLabs 12.01	C(C(O)CO)(C(C(CNC)O)O)O

Name:

1-deoxy-1-(methylamino)-D-allitol;
N-Methyl-D-glucamine

ChEMBL:

CHEMBL1435334

ZINC:

ZINC000003831028

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).