SEQ2FUN

BioLiP

PDB CCD ID: A1BKM
Number of entries in BioLiP: 2
Chemical formula: C13 H15 Br N4 O
InChI: InChI=1S/C13H15BrN4O/c1-7(14)4-5-10(19)18-13-11-8(2)9(3)17-12(11)15-6-16-13/h6H,1,4-5H2,2-3H3,(H2,15,16,17,18,19)
InChIKey: SLNZZAQTYIIJNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c([nH]c2c1c(ncn2)NC(=O)CCC(=C)Br)C
ACDLabs 14.52BrC(=C)CCC(=O)Nc1ncnc2[NH]c(C)c(C)c21
CACTVS 3.385Cc1[nH]c2ncnc(NC(=O)CCC(Br)=C)c2c1C
Name:4-bromo-N-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pent-4-enamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).