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BioLiP

PDB CCD ID: IXI
Number of entries in BioLiP: 4
Chemical formula: C23 H21 N5 O2
InChI: InChI=1S/C23H21N5O2/c1-13-9-10-14(2)25-20(13)23(30)28-17-12-19-18(11-16(17)22(29)24-3)26-21(27-19)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,24,29)(H,26,27)(H,28,30)
InChIKey: XIXHZOISHHEUGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cc2[nH]c(nc2cc1NC(=O)c3nc(C)ccc3C)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccc(nc1C(=O)Nc2cc3c(cc2C(=O)NC)[nH]c(n3)c4ccccc4)C
ACDLabs 12.01Cc1ccc(C)nc1C(=O)Nc1cc2nc([NH]c2cc1C(=O)NC)c1ccccc1
Name:5-[(3,6-dimethylpyridine-2-carbonyl)amino]-N-methyl-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)(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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