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BioLiP

PDB CCD ID: R98
Number of entries in BioLiP: 2
Chemical formula: C17 H14 F N5
InChI: InChI=1S/C17H14FN5/c1-23(9-12-4-2-3-7-19-12)17-15-13-6-5-11(18)8-14(13)22-16(15)20-10-21-17/h2-8,10H,9H2,1H3,(H,20,21,22)
InChIKey: REQNIKUYNKHSBT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc2c(c1)[NH]c1ncnc(c21)N(C)Cc1ccccn1
OpenEye OEToolkits 2.0.7CN(Cc1ccccn1)c2c3c4ccc(cc4[nH]c3ncn2)F
CACTVS 3.385CN(Cc1ccccn1)c2ncnc3[nH]c4cc(F)ccc4c23
Name:7-fluoro-N-methyl-N-[(pyridin-2-yl)methyl]-9H-pyrimido[4,5-b]indol-4-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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