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BioLiP

PDB CCD ID: 0TD
Number of entries in BioLiP: 0
Chemical formula: C5 H9 N O4 S
InChI: InChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
InChIKey: AOSGDBLMPHPJQU-HRFVKAFMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CS[C@@H]([C@@H](C(=O)O)N)C(=O)O
CACTVS 3.370CS[CH]([CH](N)C(O)=O)C(O)=O
CACTVS 3.370CS[C@@H]([C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CSC(C(C(=O)O)N)C(=O)O
ACDLabs 12.01O=C(O)C(N)C(SC)C(=O)O
Name:(3S)-3-(methylsulfanyl)-L-aspartic acid
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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