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BioLiP

PDB CCD ID: 2UC
Number of entries in BioLiP: 0
Chemical formula: C10 H13 N3 O2
InChI: InChI=1S/C10H13N3O2/c11-10(12)13-6-8-3-1-2-7(4-8)5-9(14)15/h1-4H,5-6H2,(H,14,15)(H4,11,12,13)
InChIKey: XHTIUEPLCYCGAY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)NCc1cccc(CC(O)=O)c1
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCc1cccc(c1)CC(=O)O
ACDLabs 12.01O=CCc1cccc(c1)CNC(=[N@H])N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)CNC(=N)N)CC(=O)O
Name:1-[3-(2-oxoethyl)benzyl]guanidine
ZINC: ZINC000098208291
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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