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BioLiP

PDB CCD ID: OJM
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)CCc1[nH]cc(n1)CO
ACDLabs 12.01c1c(nc(CCC(=O)OCC)n1)CO
CACTVS 3.385CCOC(=O)CCc1[nH]cc(CO)n1
Name:ethyl 3-[4-(hydroxymethyl)-1H-imidazol-2-yl]propanoate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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