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BioLiP Library

PDB CCD ID: 8FY
Number of entries in BioLiP: 2
Chemical formula: C21 H18 N8
InChI: InChI=1S/C21H18N8/c1-22-21-28-19-18(20(29-21)27-12-17-24-8-3-9-25-17)15(11-26-19)13-5-6-16-14(10-13)4-2-7-23-16/h2-11H,12H2,1H3,(H3,22,26,27,28,29)
InChIKey: PMWVYONICYRLNY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(c1c(cnc1nc(NC)n2)c4ccc3ncccc3c4)NCc5ncccn5
OpenEye OEToolkits 2.0.6CNc1nc2c(c(c[nH]2)c3ccc4c(c3)cccn4)c(n1)NCc5ncccn5
CACTVS 3.385CNc1nc(NCc2ncccn2)c3c([nH]cc3c4ccc5ncccc5c4)n1
Name:N~2~-methyl-N~4~-[(pyrimidin-2-yl)methyl]-5-(quinolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL4797564
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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