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BioLiP Library

PDB CCD ID: AEI
Number of entries in BioLiP: 0
Chemical formula: C8 H14 N2 O6
InChI: InChI=1S/C8H14N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-4,6H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,6+/m1/s1
InChIKey: YWWVQWYBVSCACV-IWGUZYHVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C(C(=O)O)N)OC(=O)CC(C(=O)O)N
CACTVS 3.385C[C@@H](OC(=O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O
ACDLabs 12.01NC(C(=O)O)C(C)OC(=O)CC(N)C(=O)O
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)O)N)OC(=O)C[C@@H](C(=O)O)N
CACTVS 3.385C[CH](OC(=O)C[CH](N)C(O)=O)[CH](N)C(O)=O
Name:THREONINE-ASPARTIC ESTER
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)(download the PDF file).
  • 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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