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BioLiP

PDB CCD ID: U2U
Number of entries in BioLiP: 2
Chemical formula: C23 H21 N3 O4 S
InChI: InChI=1S/C23H21N3O4S/c1-15-7-10-19(26-31(27,28)22-6-4-3-5-20(22)29-2)21(13-15)30-17-8-9-18-16(14-17)11-12-25-23(18)24/h3-14,26H,1-2H3,(H2,24,25)
InChIKey: BWEJNHRMGZUMNU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1[S](=O)(=O)Nc2ccc(C)cc2Oc3ccc4c(N)nccc4c3
ACDLabs 12.01COc1ccccc1S(=O)(=O)Nc1ccc(C)cc1Oc1cc2ccnc(N)c2cc1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)Oc2ccc3c(c2)ccnc3N)NS(=O)(=O)c4ccccc4OC
Name:N-{2-[(1-aminoisoquinolin-6-yl)oxy]-4-methylphenyl}-2-methoxybenzene-1-sulfonamide
ChEMBL: CHEMBL4460098
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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