BioLiP

PDB

BioLiP

PDB CCD ID:

VNB

Number of entries in BioLiP:

Chemical formula:

C8 H18 N2 O3

InChI:

InChI=1S/C8H18N2O3/c1-10(2)3-5-7(12)8(13)6(4-11)9-5/h5-9,11-13H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1

InChIKey:

UTJUIABWRUKQDR-XUTVFYLZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O
CACTVS 3.385	CN(C)C[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
CACTVS 3.385	CN(C)C[CH]1N[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	CN(C)CC1C(C(C(N1)CO)O)O

Name:

(2~{R},3~{R},4~{S},5~{R})-2-[(dimethylamino)methyl]-5-(hydroxymethyl)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).