BioLiP

PDB

BioLiP

PDB CCD ID:

6A9

Number of entries in BioLiP:

Chemical formula:

C16 H33 N O5

InChI:

InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3/t13-,14+,15-,16-/m1/s1

InChIKey:

TYTARGBBJQKLAJ-QKPAOTATSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCCCCCCCCN1C[CH](O)[CH](O)[CH](O)[CH]1CO
CACTVS 3.385	COCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
OpenEye OEToolkits 2.0.4	COCCCCCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
ACDLabs 12.01	C(CCCCCN1CC(C(C(C1CO)O)O)O)CCCOC
OpenEye OEToolkits 2.0.4	COCCCCCCCCCN1CC(C(C(C1CO)O)O)O

Name:

N-9'-methoxynonyl-1-deoxynojirimycin

ChEMBL:

CHEMBL4534211

DrugBank:

DB17804

ZINC:

ZINC000137899614

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).