BioLiP

PDB

BioLiP

PDB CCD ID:

LXE

Number of entries in BioLiP:

Chemical formula:

C6 H14 N O3

InChI:

InChI=1S/C6H13NO3/c7-4-1-5(9)6(10)3(4)2-8/h3-6,8-10H,1-2,7H2/p+1/t3-,4+,5+,6+/m1/s1

InChIKey:

XJKPQBOZNVQXOP-VANKVMQKSA-O

SMILES:

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

Name:

[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]azanium

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).