SEQ2FUN

BioLiP

PDB CCD ID: BBY
Number of entries in BioLiP: 4
Chemical formula: C11 H10 Br N3 O2
InChI: InChI=1S/C11H10BrN3O2/c1-15-8(4-10(13)14-15)6-2-7(12)11-9(3-6)16-5-17-11/h2-4H,5H2,1H3,(H2,13,14)
InChIKey: OZBMCGHXSVNTHG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1nc(N)cc1c2cc(Br)c3OCOc3c2
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)N)c2cc3c(c(c2)Br)OCO3
ACDLabs 12.01Brc1cc(cc2OCOc12)c3cc(nn3C)N
Name:5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine
ZINC: ZINC000064746424
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).