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BioLiP

PDB CCD ID: 3XK
Number of entries in BioLiP: 1
Chemical formula: C19 H13 N5 O
InChI: InChI=1S/C19H13N5O/c1-11(25)23-14-4-2-3-12(5-14)13-6-17-16-7-15(8-20)21-10-18(16)24-19(17)22-9-13/h2-7,9-10H,1H3,(H,22,24)(H,23,25)
InChIKey: QBZYUGXSSSASTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1cccc(c1)c2cc3c4cc(ncc4[nH]c3nc2)C#N
ACDLabs 12.01O=C(Nc4cccc(c2cc3c1c(cnc(C#N)c1)nc3nc2)c4)C
CACTVS 3.385CC(=O)Nc1cccc(c1)c2cnc3[nH]c4cnc(cc4c3c2)C#N
Name:N-[3-(6-cyano-9H-pyrrolo[2,3-b:5,4-c']dipyridin-3-yl)phenyl]acetamide
ChEMBL: CHEMBL3582190
ZINC: ZINC000205417104
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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