BioLiP

PDB

BioLiP

PDB CCD ID:

VMO

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O3

InChI:

InChI=1S/C6H13NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-10H,2-3H2,1H3/t4-,5-,6+/m1/s1

InChIKey:

UBVOJPDDTVFNFJ-PBXRRBTRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CC(C(C1CO)O)O
OpenEye OEToolkits 2.0.7	CN1C[C@H]([C@H]([C@H]1CO)O)O
CACTVS 3.385	CN1C[C@@H](O)[C@@H](O)[C@H]1CO
CACTVS 3.385	CN1C[CH](O)[CH](O)[CH]1CO

Name:

(2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol

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).