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BioLiP

PDB CCD ID: A1AJZ
Number of entries in BioLiP: 2
Chemical formula: C6 H10 N2 O2
InChI: InChI=1S/C6H10N2O2/c1-4-5(2-3-9)6(10)8-7-4/h9H,2-3H2,1H3,(H2,7,8,10)
InChIKey: DJBJHPDVWKRAJB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(CCO)C(=O)NN1
ACDLabs 12.01OCCC=1C(=O)NNC=1C
OpenEye OEToolkits 2.0.7CC1=C(C(=O)NN1)CCO
Name:4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
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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