BioLiP

PDB

BioLiP

PDB CCD ID:

VO0

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O3

InChI:

InChI=1S/C7H16N2O3/c1-9-4(2-8)6(11)7(12)5(9)3-10/h4-7,10-12H,2-3,8H2,1H3/t4-,5-,6-,7+/m1/s1

InChIKey:

NUCGMCIENZGSKH-GBNDHIKLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1[C@H](CN)[C@@H](O)[C@@H](O)[C@H]1CO
OpenEye OEToolkits 2.0.7	CN1C(C(C(C1CO)O)O)CN
OpenEye OEToolkits 2.0.7	CN1[C@@H]([C@H]([C@H]([C@H]1CO)O)O)CN
CACTVS 3.385	CN1[CH](CN)[CH](O)[CH](O)[CH]1CO

Name:

(2~{R},3~{R},4~{S},5~{R})-2-(aminomethyl)-5-(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).