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BioLiP

PDB CCD ID: MS6
Number of entries in BioLiP: 2
Chemical formula: C5 H13 N S2
InChI: InChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1
InChIKey: NSPBTQHSHXESOT-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CSCCC(CS)N
ACDLabs 12.01C(N)(CS)CCSC
CACTVS 3.385CSCC[C@H](N)CS
OpenEye OEToolkits 2.0.7CSCC[C@@H](CS)N
CACTVS 3.385CSCC[CH](N)CS
Name:(2S)-2-amino-4-(methylsulfanyl)butane-1-thiol
ChEMBL: CHEMBL36661
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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