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BioLiP

PDB CCD ID: A1ITC
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N7 O2
InChI: InChI=1S/C23H23N7O2/c1-29-14-26-20-17(3-2-4-19(20)29)18-13-25-23(21(28-18)22(24)31)27-15-5-7-16(8-6-15)30-9-11-32-12-10-30/h2-8,13-14H,9-12H2,1H3,(H2,24,31)(H,25,27)
InChIKey: AFUGKASDRSHPJZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cnc2c1cccc2c3cnc(Nc4ccc(cc4)N5CCOCC5)c(n3)C(N)=O
OpenEye OEToolkits 2.0.7Cn1cnc2c1cccc2c3cnc(c(n3)C(=O)N)Nc4ccc(cc4)N5CCOCC5
Name:6-(1-methylbenzimidazol-4-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-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).
  • 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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