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BioLiP

PDB CCD ID: W1V
Number of entries in BioLiP: 1
Chemical formula: C8 H13 N3 O
InChI: InChI=1S/C8H13N3O/c1-5-7(4-8(9)12)6(2)11(3)10-5/h4H2,1-3H3,(H2,9,12)
InChIKey: JQSGNNVZAVLVHV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1(C)nc(c(CC(N)=O)c1C)C
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C)C)CC(=O)N
CACTVS 3.385Cn1nc(C)c(CC(N)=O)c1C
Name:2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetamide
ChEMBL: CHEMBL4555896
ZINC: ZINC000009355845
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)(download the PDF file).
  • 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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