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BioLiP

PDB CCD ID: X8O
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N5 O2
InChI: InChI=1S/C20H17N5O2/c1-25-11-14(13-8-9-22-18(13)20(25)27)12-6-7-17(23-10-12)19(26)24-16-5-3-2-4-15(16)21/h2-11,22H,21H2,1H3,(H,24,26)
InChIKey: AGOAHNRRDZMCMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C=C(c2ccc(nc2)C(=O)Nc3ccccc3N)c4cc[nH]c4C1=O
OpenEye OEToolkits 2.0.7CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4ccccc4N
Name:~{N}-(2-aminophenyl)-5-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)pyridine-2-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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