SEQ2FUN

BioLiP

PDB CCD ID: 4AO
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N5 O
InChI: InChI=1S/C12H15N5O/c1-3-18-10-8-6-4-5-7(2)9(8)15-12(16-10)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)
InChIKey: FIIINVTXWYOJPG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOc1c2cccc(c2nc(n1)N=C(N)N)C
CACTVS 3.385CCOc1nc(N=C(N)N)nc2c(C)cccc12
ACDLabs 12.01n2c1c(cccc1C)c(OCC)nc2\N=C(/N)N
Name:2-(4-ethoxy-8-methylquinazolin-2-yl)guanidine
ChEMBL: CHEMBL1374061
ZINC: ZINC000008829687
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).