BioLiP

PDB

BioLiP

PDB CCD ID:

VN0

Number of entries in BioLiP:

Chemical formula:

C7 H16 N2 O3

InChI:

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

InChIKey:

LPOCSFFEUYJDFL-GBNDHIKLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC[CH]1N[CH](CO)[CH](O)[CH]1O
CACTVS 3.385	CNC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	CNCC1C(C(C(N1)CO)O)O
OpenEye OEToolkits 2.0.7	CNC[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O

Name:

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