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BioLiP

PDB CCD ID: UHX
Number of entries in BioLiP: 4
Chemical formula: C19 H16 F N5 O
InChI: InChI=1S/C19H16FN5O/c1-26-13-8-4-10(5-9-13)14-15-17(21)24-19(22)25-18(15)23-16(14)11-2-6-12(20)7-3-11/h2-9H,1H3,(H5,21,22,23,24,25)
InChIKey: MTCWKPIXTKCOED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)F)N)N
CACTVS 3.385COc1ccc(cc1)c2c([nH]c3nc(N)nc(N)c23)c4ccc(F)cc4
ACDLabs 12.01Fc4ccc(c2c(c1c(nc(nc1n2)N)N)c3ccc(OC)cc3)cc4
Name:6-(4-fluorophenyl)-5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3318911
ZINC: ZINC000222801218
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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