BioLiP

PDB

BioLiP

PDB CCD ID:

VMF

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O4

InChI:

InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6+/m1/s1

InChIKey:

PFYHYHZGDNWFIF-KAZBKCHUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7	C(C1C(C(C(N1)CO)O)O)O
OpenEye OEToolkits 2.0.7	C([C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O)O
CACTVS 3.385	OC[CH]1N[CH](CO)[CH](O)[CH]1O

Name:

(2~{R},3~{R},4~{S},5~{R})-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

ChEMBL:

CHEMBL469844

ZINC:

ZINC000005766623

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).