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BioLiP

PDB CCD ID: X6R
Number of entries in BioLiP: 4
Chemical formula: C16 H11 F N4
InChI: InChI=1S/C16H11FN4/c17-13-2-1-11-8-20-15(7-12(11)16(13)18)21-6-4-10-3-5-19-9-14(10)21/h1-9H,18H2
InChIKey: KAXAUWZJVWGFDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1c(F)ccc2cnc(cc12)n3ccc4ccncc34
ACDLabs 12.01Nc1c2cc(ncc2ccc1F)n1ccc2ccncc21
OpenEye OEToolkits 2.0.7c1cc(c(c2c1cnc(c2)n3ccc4c3cncc4)N)F
Name:6-fluoro-3-(1H-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-5-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)(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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