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BioLiP

PDB CCD ID: 596
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N4 O3
InChI: InChI=1S/C22H22N4O3/c1-28-19-7-6-15-21(27)20(12-18-14-4-2-3-5-17(14)24-25-18)29-22(15)16(19)13-26-10-8-23-9-11-26/h2-7,12,23H,8-11,13H2,1H3,(H,24,25)/b20-12-
InChIKey: HZMQZYRYZGLOKJ-NDENLUEZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc2C(=O)C(/Oc2c1CN3CCNCC3)=C/c4n[nH]c5ccccc45
OpenEye OEToolkits 1.7.6COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c5ccccc5[nH]n4)C2=O
ACDLabs 12.01O=C1c4ccc(OC)c(c4O/C1=C\c3nnc2ccccc23)CN5CCNCC5
OpenEye OEToolkits 1.7.6COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c5ccccc5[nH]n4)/C2=O
CACTVS 3.370COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4n[nH]c5ccccc45
Name:(2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one
ChEMBL: CHEMBL2147845
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)(download the PDF file).
  • 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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