BioLiP

PDB

BioLiP

PDB CCD ID:

VKH

Number of entries in BioLiP:

Chemical formula:

C7 H16 N O4

InChI:

InChI=1S/C7H15NO4/c8-4-1-5(10)7(12)6(11)3(4)2-9/h3-7,9-12H,1-2,8H2/p+1/t3-,4-,5+,6+,7+/m0/s1

InChIKey:

FGLYJEXIORSHSO-PAMBMQIZSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C(C(C(C(C1O)O)O)CO)[NH3+]
CACTVS 3.385	[NH3+][C@H]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)[NH3+]
CACTVS 3.385	[NH3+][CH]1C[CH](O)[CH](O)[CH](O)[CH]1CO

Name:

(1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol

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).