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BioLiP

PDB CCD ID: NYR
Number of entries in BioLiP: 1
Chemical formula: C12 H12 Cl N3 O
InChI: InChI=1S/C12H12ClN3O/c1-8-9(7-14-16-8)5-12(17)15-11-4-2-3-10(13)6-11/h2-4,6-7H,5H2,1H3,(H,14,16)(H,15,17)
InChIKey: BYGPKLOEYHRCEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c[nH]n1)CC(=O)Nc2cccc(c2)Cl
ACDLabs 12.01O=C(Cc1c[NH]nc1C)Nc1cccc(Cl)c1
CACTVS 3.385Cc1n[nH]cc1CC(=O)Nc2cccc(Cl)c2
Name:N-(3-chlorophenyl)-2-(3-methyl-1H-pyrazol-4-yl)acetamide
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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