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BioLiP

PDB CCD ID: J2Y
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N5 O2
InChI: InChI=1S/C20H17N5O2/c1-12(26)24-17-10-13(7-9-21-17)19-18(15-6-5-14(27-2)11-23-15)20-16(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)
InChIKey: VRPRBQAJAQCSCW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4nc(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc4OC
OpenEye OEToolkits 2.0.6CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(cn4)OC
CACTVS 3.385COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
Name:N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
ChEMBL: CHEMBL4288634
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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