SEQ2FUN

BioLiP

PDB CCD ID: 9UM
Number of entries in BioLiP: 2
Chemical formula: C10 H11 Br N2 O2
InChI: InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3
InChIKey: AHEWZZJEDQVLOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1(=O)C(C)=C(C)N2C(=C(C(=O)N12)C)CBr
OpenEye OEToolkits 2.0.6CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C
CACTVS 3.385CC1=C(C)C(=O)N2N1C(=C(C)C2=O)CBr
Name:3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
ChEMBL: CHEMBL1649730
ZINC: ZINC000001610863
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).