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BioLiP

PDB CCD ID: 64F
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N2 O2
InChI: InChI=1S/C14H14N2O2/c1-2-3-8-11-12-9-6-4-5-7-10(9)14(17)18-13(12)16-15-11/h4-7H,2-3,8H2,1H3,(H,15,16)
InChIKey: YKYPXFBQABKRKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCc1n[nH]c2OC(=O)c3ccccc3c12
ACDLabs 12.01c12c(nnc1OC(c3c2cccc3)=O)CCCC
OpenEye OEToolkits 2.0.4CCCCc1c-2c([nH]n1)OC(=O)c3c2cccc3
Name:1-butylisochromeno[3,4-c]pyrazol-5(3H)-one
ChEMBL: CHEMBL3927964
ZINC: ZINC000584905335
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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