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BioLiP

PDB CCD ID: 2AS
Number of entries in BioLiP: 7
Chemical formula: C5 H9 N O4
InChI: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
InChIKey: LXRUAYBIUSUULX-HRFVKAFMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352C[CH]([C]O)[CH](N)[C](O)(=O)=O
CACTVS 3.352C[C@H]([C]O)[C@H](N)[C](O)(=O)=O
OpenEye OEToolkits 1.7.0C[C@H]([C]O)[C@@H](C(=O)(=O)O)N
ACDLabs 10.04O=C(O)C(C)C(N)C(=O)O
OpenEye OEToolkits 1.7.0CC([C]O)C(C(=O)(=O)O)N
Name:(2S,3S)-3-methyl-aspartic acid
ChEMBL: CHEMBL76739
DrugBank: DB04538
ZINC: ZINC000000901781
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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