BioLiP

PDB

BioLiP

PDB CCD ID:

OJM

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O3

InChI:

InChI=1S/C9H14N2O3/c1-2-14-9(13)4-3-8-10-5-7(6-12)11-8/h5,12H,2-4,6H2,1H3,(H,10,11)

InChIKey:

VCUVTHVKVNCVGZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)CCc1[nH]cc(n1)CO
ACDLabs 12.01	c1c(nc(CCC(=O)OCC)n1)CO
CACTVS 3.385	CCOC(=O)CCc1[nH]cc(CO)n1

Name:

ethyl 3-[4-(hydroxymethyl)-1H-imidazol-2-yl]propanoate

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).