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BioLiP

PDB CCD ID: 8IW
Number of entries in BioLiP: 2
Chemical formula: C23 H20 N4 O4
InChI: InChI=1S/C23H20N4O4/c1-27(2)23(30)15-4-13(8-24-9-15)14-5-18-19(11-26-22(18)25-10-14)17-6-16(12-28)20(29)7-21(17)31-3/h4-12,29H,1-3H3,(H,25,26)
InChIKey: JYBKYHQDAOGLCV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4cc(c(cc4OC)O)C=O
CACTVS 3.385COc1cc(O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
Name:5-[3-(5-methanoyl-2-methoxy-4-oxidanyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide
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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