SEQ2FUN

BioLiP

PDB CCD ID: 2UE
Number of entries in BioLiP: 0
Chemical formula: C10 H13 N3 O
InChI: InChI=1S/C10H13N3O/c11-10(12)13-7-9-3-1-8(2-4-9)5-6-14/h1-4,6H,5,7H2,(H4,11,12,13)
InChIKey: WROOZSBPXWOIKA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\NCc1ccc(cc1)CC=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CC=O)CNC(=N)N
ACDLabs 12.01C(c1ccc(cc1)CNC(N)=[N@H])C=O
CACTVS 3.385NC(=N)NCc1ccc(CC=O)cc1
Name:1-[4-(2-oxoethyl)benzyl]guanidine
ZINC: ZINC000199869040
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).