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BioLiP

PDB CCD ID: 64E
Number of entries in BioLiP: 2
Chemical formula: C13 H12 N2 O2
InChI: InChI=1S/C13H12N2O2/c1-2-5-10-11-8-6-3-4-7-9(8)13(16)17-12(11)15-14-10/h3-4,6-7H,2,5H2,1H3,(H,14,15)
InChIKey: URRDWILHXUGXPV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCCc1c-2c([nH]n1)OC(=O)c3c2cccc3
CACTVS 3.385CCCc1n[nH]c2OC(=O)c3ccccc3c12
ACDLabs 12.01c12c(nnc1OC(c3c2cccc3)=O)CCC
Name:1-propylisochromeno[3,4-c]pyrazol-5(3H)-one
ChEMBL: CHEMBL3904183
ZINC: ZINC000584905317
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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