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BioLiP

PDB CCD ID: XZ8
Number of entries in BioLiP: 2
Chemical formula: C14 H13 N3 O2
InChI: InChI=1S/C14H13N3O2/c1-8-13(14(19)16-15-8)11-7-17(9(2)18)12-6-4-3-5-10(11)12/h3-7H,1-2H3,(H2,15,16,19)
InChIKey: HCHHWOYUIPSLJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1=C(C(=O)NN1)c2cn(c3c2cccc3)C(=O)C
ACDLabs 12.01O=C(n2cc(C=1C(=O)NNC=1C)c3ccccc23)C
CACTVS 3.385CC(=O)n1cc(c2ccccc12)C3=C(C)NNC3=O
Name:4-(1-acetyl-1H-indol-3-yl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one
ChEMBL: CHEMBL3810303
ZINC: ZINC000018125982
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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