SEQ2FUN

BioLiP

PDB CCD ID: 833
Number of entries in BioLiP: 4
Chemical formula: C11 H11 N3 O2
InChI: InChI=1S/C11H11N3O2/c1-14-11(12)5-8(13-14)7-2-3-9-10(4-7)16-6-15-9/h2-5H,6,12H2,1H3
InChIKey: AHTNDUQVQKCVGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O1c2ccc(cc2OC1)c3nn(c(N)c3)C
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2ccc3c(c2)OCO3)N
CACTVS 3.370Cn1nc(cc1N)c2ccc3OCOc3c2
Name:3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
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).