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BioLiP

PDB CCD ID: HJD
Number of entries in BioLiP: 1
Chemical formula: C8 H14 N4 O
InChI: InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)
InChIKey: ANRUJJLGVODXIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c([nH]cn1)CCNC(=O)CCN
ACDLabs 12.01n1c(CCNC(CCN)=O)cnc1
CACTVS 3.385NCCC(=O)NCCc1[nH]cnc1
Name:N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide
ChEMBL: CHEMBL461024
ZINC: ZINC000029747055
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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