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BioLiP

PDB CCD ID: OJP
Number of entries in BioLiP: 1
Chemical formula: C11 H17 N3 O2
InChI: InChI=1S/C11H17N3O2/c1-2-11(16)12-6-4-3-5-10-13-7-9(8-15)14-10/h2,7,15H,1,3-6,8H2,(H,12,16)(H,13,14)
InChIKey: MRXPIIRFCTXJFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=CC(=O)NCCCCc1[nH]cc(n1)CO
ACDLabs 12.01c1c(nc(CCCCNC(/C=C)=O)n1)CO
CACTVS 3.385OCc1c[nH]c(CCCCNC(=O)C=C)n1
Name:N-{4-[4-(hydroxymethyl)-1H-imidazol-2-yl]butyl}prop-2-enamide
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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