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BioLiP

PDB CCD ID: R05
Number of entries in BioLiP: 2
Chemical formula: C19 H16 F2 N6
InChI: InChI=1S/C19H16F2N6/c1-10-26-18-17(12(8-24-18)11-5-6-23-16(22)7-11)19(27-10)25-9-13-14(20)3-2-4-15(13)21/h2-8H,9H2,1H3,(H2,22,23)(H2,24,25,26,27)
InChIKey: KYOPCGIPHGGWMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2c(c(c[nH]2)c3ccnc(c3)N)c(n1)NCc4c(cccc4F)F
CACTVS 3.385Cc1nc(NCc2c(F)cccc2F)c3c([nH]cc3c4ccnc(N)c4)n1
Name:5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL5093650
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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