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BioLiP

PDB CCD ID: FWP
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N3 O5 S
InChI: InChI=1S/C23H25N3O5S/c1-30-19-7-6-17(21(15-19)31-2)14-23(27)25-10-12-26(13-11-25)32(28,29)22-5-3-4-18-16-24-9-8-20(18)22/h3-9,15-16H,10-14H2,1-2H3
InChIKey: MEHDVSZDAVOOKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)c(OC)c1
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)CC(=O)N2CCN(CC2)S(=O)(=O)c3cccc4c3ccnc4
ACDLabs 12.01C1CN(CCN1C(Cc2c(cc(OC)cc2)OC)=O)S(=O)(=O)c4c3ccncc3ccc4
Name:2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
ChEMBL: CHEMBL4467164
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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