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BioLiP

PDB CCD ID: YBF
Number of entries in BioLiP: 1
Chemical formula: C27 H20 N4 O3
InChI: InChI=1S/C27H20N4O3/c32-27(29-21-10-5-2-6-11-21)20-13-14-22(25(16-20)31(33)34)24-18-30(17-19-8-3-1-4-9-19)26-23(24)12-7-15-28-26/h1-16,18H,17H2,(H,29,32)
InChIKey: AHZNVHKEQIDYLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1cc(ccc1c1cn(Cc2ccccc2)c2ncccc21)C(=O)Nc1ccccc1
CACTVS 3.385[O-][N+](=O)c1cc(ccc1c2cn(Cc3ccccc3)c4ncccc24)C(=O)Nc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2cc(c3c2nccc3)c4ccc(cc4[N+](=O)[O-])C(=O)Nc5ccccc5
Name:(4M)-4-(1-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-nitro-N-phenylbenzamide
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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