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BioLiP

PDB CCD ID: 8NM
Number of entries in BioLiP: 2
Chemical formula: C21 H19 N3 O4 S
InChI: InChI=1S/C21H19N3O4S/c1-24-13-18(16-10-11-22-20(16)21(24)25)17-12-14(23-29(2,26)27)8-9-19(17)28-15-6-4-3-5-7-15/h3-13,22-23H,1-2H3
InChIKey: JEALBKSAOZOBET-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(c(cc1NS(C)(=O)=O)C3=CN(C)C(c2c3ccn2)=O)Oc4ccccc4
CACTVS 3.385CN1C=C(c2cc[nH]c2C1=O)c3cc(N[S](C)(=O)=O)ccc3Oc4ccccc4
OpenEye OEToolkits 2.0.6CN1C=C(c2cc[nH]c2C1=O)c3cc(ccc3Oc4ccccc4)NS(=O)(=O)C
Name:N-[3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]methanesulfonamide
ChEMBL: CHEMBL3970220
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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