SEQ2FUN

BioLiP

PDB CCD ID: RD4
Number of entries in BioLiP: 11
Chemical formula: C9 H12 N2 O
InChI: InChI=1S/C9H12N2O/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H3,10,11)
InChIKey: OZPMVTBYBADRPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(cc(C(=N)\N)cc1)OCC
CACTVS 3.385CCOc1cccc(c1)C(N)=N
OpenEye OEToolkits 2.0.6[H]/N=C(\c1cccc(c1)OCC)/N
OpenEye OEToolkits 2.0.6CCOc1cccc(c1)C(=N)N
Name:3-ethoxybenzene-1-carboximidamide
ZINC: ZINC000001444885
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).