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BioLiP

PDB CCD ID: UIH
Number of entries in BioLiP: 4
Chemical formula: C18 H14 Br N5
InChI: InChI=1S/C18H14BrN5/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(20)23-18(21)24-17(14)22-15/h1-9H,(H5,20,21,22,23,24)
InChIKey: BIHWLSDQBFEANX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc4ccc(c2c(c1c(nc(nc1n2)N)N)c3ccccc3)cc4
CACTVS 3.385Nc1nc(N)c2c([nH]c(c3ccc(Br)cc3)c2c4ccccc4)n1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)Br)N)N
Name:6-(4-bromophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3318913
ZINC: ZINC000222801393
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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