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BioLiP

PDB CCD ID: A1AD9
Number of entries in BioLiP: 2
Chemical formula: C17 H13 F N4
InChI: InChI=1S/C17H13FN4/c1-22-10-15(13-6-8-19-17-14(13)7-9-20-17)16(21-22)11-2-4-12(18)5-3-11/h2-10H,1H3,(H,19,20)
InChIKey: PURIVPGRKIUWCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(F)cc4
ACDLabs 12.01Cn1cc(c(n1)c1ccc(F)cc1)c1ccnc2[NH]ccc21
OpenEye OEToolkits 2.0.7Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3cc[nH]4
Name:(4M)-4-[3-(4-fluorophenyl)-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)(download the PDF file).
  • 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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