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BioLiP

PDB CCD ID: 64C
Number of entries in BioLiP: 1
Chemical formula: C12 H10 N2 O2
InChI: InChI=1S/C12H10N2O2/c1-2-9-10-7-5-3-4-6-8(7)12(15)16-11(10)14-13-9/h3-6H,2H2,1H3,(H,13,14)
InChIKey: MKAQORNERCMQLJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCc1c-2c([nH]n1)OC(=O)c3c2cccc3
CACTVS 3.385CCc1n[nH]c2OC(=O)c3ccccc3c12
ACDLabs 12.01c21c(nnc1OC(c3c2cccc3)=O)CC
Name:1-ethylisochromeno[3,4-c]pyrazol-5(3H)-one
ChEMBL: CHEMBL3966713
ZINC: ZINC000584905276
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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