SEQ2FUN

BioLiP

PDB CCD ID: 40E
Number of entries in BioLiP: 9
Chemical formula: C5 H9 N O3
InChI: InChI=1S/C5H9NO3/c1-3(2)6-4(7)5(8)9/h3H,1-2H3,(H,6,7)(H,8,9)
InChIKey: KBMFHCMLHQGQEB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)NC(=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(C)NC(=O)C(=O)O
ACDLabs 12.01O=C(NC(C)C)C(=O)O
Name:oxo(propan-2-ylamino)acetic acid
ChEMBL: CHEMBL4764445
ZINC: ZINC000004312755
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).