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BioLiP

PDB CCD ID: DV6
Number of entries in BioLiP: 2
Chemical formula: C9 H18 N3 O2 S2
InChI: InChI=1S/C9H17N3O2S2/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7,9-11H,4H2,1-3H3,(H-,13,14,15)/p+1/t7-,9-/m0/s1
InChIKey: XGMLHKDWXWTLLL-CBAPKCEASA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(O)=O
OpenEye OEToolkits 2.0.7C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(=O)O
CACTVS 3.385C[N+](C)(C)[CH](CC1=CN[CH](N1)SS)C(O)=O
OpenEye OEToolkits 2.0.7C[N+](C)(C)C(CC1=CNC(N1)SS)C(=O)O
Name:[(2S)-3-[(2S)-2-(disulfanyl)-2,3-dihydro-1H-imidazol-4-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium
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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