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BioLiP

PDB CCD ID: ISS
Number of entries in BioLiP: 9
Chemical formula: C7 H11 N O3
InChI: InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-4,8,10H,2,5-6H2/b3-1+
InChIKey: WWFGWBHKRFILGQ-HNQUOIGGSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(CN/C=C/C=O)CCO
OpenEye OEToolkits 1.5.0C(CO)C(=O)CN\C=C\C=O
CACTVS 3.341OCCC(=O)CNC=CC=O
OpenEye OEToolkits 1.5.0C(CO)C(=O)CNC=CC=O
CACTVS 3.341OCCC(=O)CN/C=C/C=O
Name:(2E)-3-[(4-hydroxy-2-oxobutyl)amino]prop-2-enal
ZINC: ZINC000005828738
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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