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BioLiP

PDB CCD ID: J0F
Number of entries in BioLiP: 1
Chemical formula: C10 H12 Br N3
InChI: InChI=1S/C10H12BrN3/c1-3-4-8-9(11)7-5-12-6(2)13-10(7)14-8/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKey: YMPZAUCKCQGIBE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCc1[nH]c2nc(C)ncc2c1Br
OpenEye OEToolkits 2.0.7CCCc1c(c2cnc(nc2[nH]1)C)Br
Name:5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine
ChEMBL: CHEMBL4870403
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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