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BioLiP

PDB CCD ID: XA3
Number of entries in BioLiP: 1
Chemical formula: C26 H21 N5 O2
InChI: InChI=1S/C26H21N5O2/c1-31-15-20(19-11-12-28-24(19)26(31)33)18-8-10-22(29-14-18)25(32)30-23-13-17(7-9-21(23)27)16-5-3-2-4-6-16/h2-15,28H,27H2,1H3,(H,30,32)
InChIKey: PIMIVMVEIPRLIZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=C(c2cc[nH]c2C1=O)c3ccc(nc3)C(=O)Nc4cc(ccc4N)c5ccccc5
CACTVS 3.385CN1C=C(c2ccc(nc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
Name:~{N}-(2-azanyl-5-phenyl-phenyl)-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)(download the PDF file).
  • 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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