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BioLiP

PDB CCD ID: A1AD7
Number of entries in BioLiP: 2
Chemical formula: C16 H12 F N5
InChI: InChI=1S/C16H12FN5/c1-22-9-13(11-4-6-18-16-12(11)5-7-19-16)15(21-22)14-3-2-10(17)8-20-14/h2-9H,1H3,(H,18,19)
InChIKey: OAUWJBUJGOVSTR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cn4
ACDLabs 12.01Cn1cc(c(n1)c1ncc(F)cc1)c1ccnc2[NH]ccc21
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)c2ccc(cn2)F)c3ccnc4c3cc[nH]4
Name:(4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
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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