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BioLiP

PDB CCD ID: ML3
Number of entries in BioLiP: 0
Chemical formula: C8 H19 N2 O2 S
InChI: InChI=1S/C8H18N2O2S/c1-10(2,3)4-5-13-6-7(9)8(11)12/h7H,4-6,9H2,1-3H3/p+1/t7-/m0/s1
InChIKey: DOTVFUARKFIRGC-ZETCQYMHSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCSCC(C(=O)O)N
CACTVS 3.341C[N+](C)(C)CCSC[CH](N)C(O)=O
CACTVS 3.341C[N+](C)(C)CCSC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCSC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CSCC[N+](C)(C)C
Name:2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimethylethanaminium
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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