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BioLiP

PDB CCD ID: 8GX
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N4 O3
InChI: InChI=1S/C22H22N4O3/c1-28-19-3-2-16-21(27)20(10-14-11-25-18-12-24-5-4-15(14)18)29-22(16)17(19)13-26-8-6-23-7-9-26/h2-5,10-12,23,25H,6-9,13H2,1H3/b20-10-
InChIKey: GZVLKFFYCJUAPT-JMIUGGIZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5cnccc45
CACTVS 3.385COc1ccc2C(=O)\C(Oc2c1CN3CCNCC3)=C\c4c[nH]c5cnccc45
OpenEye OEToolkits 2.0.6COc1ccc2c(c1CN3CCNCC3)OC(=Cc4c[nH]c5c4ccnc5)C2=O
OpenEye OEToolkits 2.0.6COc1ccc2c(c1CN3CCNCC3)O/C(=C\c4c[nH]c5c4ccnc5)/C2=O
Name:(2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one
ChEMBL: CHEMBL2147768
ZINC: ZINC000095562062
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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