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BioLiP

PDB CCD ID: PZ4
Number of entries in BioLiP: 2
Chemical formula: C11 H9 F N6
InChI: InChI=1S/C11H9FN6/c1-13-11-8(12)4-16-10(18-11)7-3-15-9-6(7)2-14-5-17-9/h2-5H,1H3,(H,13,16,18)(H,14,15,17)
InChIKey: VCAWVIOIVGOEIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(ncc1F)c2c[nH]c3ncncc23
OpenEye OEToolkits 2.0.7CNc1c(cnc(n1)c2c[nH]c3c2cncn3)F
ACDLabs 12.01CNc3nc(c2cnc1c2cncn1)ncc3F
Name:5-fluoro-N-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-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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