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BioLiP

PDB CCD ID: UEN
Number of entries in BioLiP: 4
Chemical formula: C18 H20 F N5
InChI: InChI=1S/C18H20FN5/c19-12-8-6-11(7-9-12)14-10-21-16-15(14)17(24-18(20)23-16)22-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H4,20,21,22,23,24)
InChIKey: QQJUCGSYNBAQMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c[nH]c3c2c(nc(n3)N)NC4CCCCC4)F
CACTVS 3.385Nc1nc2[nH]cc(c3ccc(F)cc3)c2c(NC4CCCCC4)n1
ACDLabs 12.01Fc4ccc(c3c1c(nc(nc1NC2CCCCC2)N)nc3)cc4
Name:N4-cyclohexyl-5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3318806
ZINC: ZINC000222800950
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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