BioLiP

PDB

BioLiP

PDB CCD ID:

TPK

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O2

InChI:

InChI=1S/C6H13NO2/c8-4-6(9)5-2-1-3-7-5/h5-9H,1-4H2/t5-,6-/m0/s1

InChIKey:

ABWTVUOTCCJBBM-WDSKDSINSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH](O)[CH]1CCCN1
OpenEye OEToolkits 1.7.6	C1CC(NC1)C(CO)O
CACTVS 3.385	OC[C@H](O)[C@@H]1CCCN1
OpenEye OEToolkits 1.7.6	C1C[C@H](NC1)[C@H](CO)O
ACDLabs 12.01	C(O)(CO)C1CCCN1

Name:

(1R)-1-[(2S)-pyrrolidin-2-yl]ethane-1,2-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).