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BioLiP

PDB CCD ID: M2L
Number of entries in BioLiP: 2
Chemical formula: C7 H16 N2 O2 S
InChI: InChI=1S/C7H16N2O2S/c1-9(2)3-4-12-5-6(8)7(10)11/h6H,3-5,8H2,1-2H3,(H,10,11)/t6-/m0/s1
InChIKey: XLXDHBGRMHYTIO-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCSCC(C(=O)O)N
CACTVS 3.341CN(C)CCSC[C@H](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)CSCCN(C)C
OpenEye OEToolkits 1.5.0CN(C)CCSC[C@@H](C(=O)O)N
CACTVS 3.341CN(C)CCSC[CH](N)C(O)=O
Name:(2R)-2-amino-3-(2-dimethylaminoethylsulfanyl)propanoic 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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