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BioLiP Library

PDB CCD ID: ACB
Number of entries in BioLiP: 1
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-STHAYSLISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@@H]([C@@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2CC(C(C(=O)O)N)C(=O)O
CACTVS 3.370C[CH]([CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.2C[C@@H]([C@H](C(=O)O)N)C(=O)O
ACDLabs 12.01O=C(O)C(N)C(C(=O)O)C
Name:3-METHYL-BETA-D-ASPARTIC ACID;
(3S)-3-methyl-D-aspartic acid;
D-METHYL ASPARTIC ACID
DrugBank: DB04313
ZINC: ZINC000001677332
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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