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BioLiP

PDB CCD ID: 6I5
Number of entries in BioLiP: 2
Chemical formula: C24 H24 N4 O5 S
InChI: InChI=1S/C24H24N4O5S/c1-5-34(30,31)33-18-6-7-22(32-4)19(10-18)21-14-27-23-20(21)9-16(13-26-23)15-8-17(12-25-11-15)24(29)28(2)3/h6-14H,5H2,1-4H3,(H,26,27)
InChIKey: BNKVNKZWIDKSEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)Oc1ccc(OC)c(c1)c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Oc1ccc(c(c1)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)OC
Name:[3-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-methoxy-phenyl] ethanesulfonate
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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