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BioLiP

PDB CCD ID: ONJ
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N O2 S
InChI: InChI=1S/C23H21NO2S/c1-15-7-9-20(11-16(15)2)27-22-12-17(8-10-21(22)25)23(26)24-13-18-5-3-4-6-19(18)14-24/h3-12,25H,13-14H2,1-2H3
InChIKey: AXEQZLWHIYQNKM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3)cc1C
ACDLabs 12.01c1(cc(c(cc1)O)Sc2cc(c(cc2)C)C)C(N3Cc4c(C3)cccc4)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3
Name:(1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone
ChEMBL: CHEMBL5273198
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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