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BioLiP

PDB CCD ID: 1U8
Number of entries in BioLiP: 0
Chemical formula: C14 H17 N O5
InChI: InChI=1S/C14H17NO5/c1-8-4-3-5-9(2)13(8)14(19)20-7-11(16)10(15)6-12(17)18/h3-5,10H,6-7,15H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKey: LGZCUCLBOSCDMA-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CC(O)=O
ACDLabs 12.01O=C(O)CC(N)C(=O)COC(=O)c1c(cccc1C)C
OpenEye OEToolkits 1.7.6Cc1cccc(c1C(=O)OCC(=O)[C@H](CC(=O)O)N)C
CACTVS 3.370Cc1cccc(C)c1C(=O)OCC(=O)[CH](N)CC(O)=O
OpenEye OEToolkits 1.7.6Cc1cccc(c1C(=O)OCC(=O)C(CC(=O)O)N)C
Name:(3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid
ZINC: ZINC000098208029
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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