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BioLiP

PDB CCD ID: 5F0
Number of entries in BioLiP: 0
Chemical formula: C5 H9 N O4
InChI: InChI=1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1
InChIKey: SWWBMHIMADRNIK-VKHMYHEASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)C(CC(=O)O)N
CACTVS 3.385COC(=O)[CH](N)CC(O)=O
OpenEye OEToolkits 2.0.7COC(=O)[C@H](CC(=O)O)N
CACTVS 3.385COC(=O)[C@@H](N)CC(O)=O
Name:(3~{S})-3-azanyl-4-methoxy-4-oxidanylidene-butanoic acid;
1-methyl isoaspartic acid
ZINC: ZINC000001709620
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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