BioLiP

PDB

BioLiP

PDB CCD ID:

VND

Number of entries in BioLiP:

Chemical formula:

C11 H23 N O5

InChI:

InChI=1S/C11H23NO5/c1-2-3-4-12-7-5-11(17,6-13)10(16)9(15)8(7)14/h7-10,12-17H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1

InChIKey:

OSBGPDPUURWCPT-HHKYUTTNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 12.01	N(C1CC(C(C(C1O)O)O)(CO)O)CCCC
OpenEye OEToolkits 2.0.7	CCCCN[C@H]1C[C@@]([C@H]([C@@H]([C@H]1O)O)O)(CO)O
OpenEye OEToolkits 2.0.7	CCCCNC1CC(C(C(C1O)O)O)(CO)O
CACTVS 3.385	CCCCN[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O

Name:

(1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

ChEMBL:

CHEMBL5190093

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).