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BioLiP

PDB CCD ID: 37Q
Number of entries in BioLiP: 2
Chemical formula: C20 H16 N6 O
InChI: InChI=1S/C20H16N6O/c1-2-20(27)24-15-8-9-16-17(10-15)26(13-22-16)19-12-21-11-18(25-19)23-14-6-4-3-5-7-14/h2-13H,1H2,(H,23,25)(H,24,27)
InChIKey: CVFYLUGNOLKEFO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C=CC(=O)Nc1ccc2c(c1)n(cn2)c3cncc(n3)Nc4ccccc4
CACTVS 3.385C=CC(=O)Nc1ccc2ncn(c3cncc(Nc4ccccc4)n3)c2c1
ACDLabs 12.01O=C(\C=C)Nc1ccc2ncn(c2c1)c4nc(Nc3ccccc3)cnc4
Name:N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide
ZINC: ZINC000038307287
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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