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BioLiP

PDB CCD ID: XY8
Number of entries in BioLiP: 1
Chemical formula: C22 H26 F2 N6
InChI: InChI=1S/C22H26F2N6/c1-14(2)26-21-22(28-20-12-25-15(3)10-19(20)27-21)30-8-6-29(7-9-30)13-16-4-5-17(23)11-18(16)24/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,27)
InChIKey: RWZKAEHGFIQDFV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2c(cn1)nc(c(n2)NC(C)C)N3CCN(CC3)Cc4ccc(cc4F)F
CACTVS 3.385CC(C)Nc1nc2cc(C)ncc2nc1N3CCN(CC3)Cc4ccc(F)cc4F
ACDLabs 12.01CC(C)Nc1nc2cc(C)ncc2nc1N1CCN(Cc2ccc(F)cc2F)CC1
Name:3-{4-[(2,4-difluorophenyl)methyl]piperazin-1-yl}-7-methyl-N-(propan-2-yl)pyrido[3,4-b]pyrazin-2-amine
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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