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BioLiP

PDB CCD ID: IFN
Number of entries in BioLiP: 4
Chemical formula: C24 H20 Br N5 O4
InChI: InChI=1S/C24H20BrN5O4/c1-30-10-14(25)7-17(24(30)33)23(32)29-18-9-20-19(8-16(18)22(31)26-15-11-34-12-15)27-21(28-20)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3,(H,26,31)(H,27,28)(H,29,32)
InChIKey: WXPYFTHDDRZTRR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=C(C=C(C1=O)C(=O)Nc2cc3c(cc2C(=O)NC4COC4)[nH]c(n3)c5ccccc5)Br
ACDLabs 12.01O=C(NC1COC1)c1cc2[NH]c(nc2cc1NC(=O)C1=CC(Br)=CN(C)C1=O)c1ccccc1
CACTVS 3.385CN1C=C(Br)C=C(C(=O)Nc2cc3nc([nH]c3cc2C(=O)NC4COC4)c5ccccc5)C1=O
Name:5-[(5-bromo-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-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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