BioLiP

PDB

BioLiP

PDB CCD ID:

W9G

Number of entries in BioLiP:

Chemical formula:

C17 H35 N O6

InChI:

InChI=1S/C17H35NO6/c1-24-10-8-6-4-2-3-5-7-9-18-13-11-17(23,12-19)16(22)15(21)14(13)20/h13-16,18-23H,2-12H2,1H3/t13-,14-,15+,16-,17-/m0/s1

InChIKey:

OJZIBLPPMMRULX-KSWRQPAISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCCCCCCCCCN[C@H]1C[C@@]([C@H]([C@@H]([C@H]1O)O)O)(CO)O
OpenEye OEToolkits 2.0.7	COCCCCCCCCCNC1CC(C(C(C1O)O)O)(CO)O
ACDLabs 12.01	N(C1CC(C(C(C1O)O)O)(O)CO)CCCCCCCCCOC
CACTVS 3.385	COCCCCCCCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
CACTVS 3.385	COCCCCCCCCCN[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O

Name:

(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(9-methoxynonyl)amino]cyclohexane-1,2,3,4-tetrol

ChEMBL:

CHEMBL5186186

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).