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BioLiP

PDB CCD ID: 8QJ
Number of entries in BioLiP: 2
Chemical formula: C9 H16 N3 O3 S
InChI: InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
InChIKey: ZLPHHLCGSBYNCO-ZETCQYMHSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[N+](C)(C)C(Cc1c[nH]c(n1)SO)C(=O)O
CACTVS 3.385C[N+](C)(C)[CH](Cc1c[nH]c(SO)n1)C(O)=O
ACDLabs 12.01OSc1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1
CACTVS 3.385C[N+](C)(C)[C@@H](Cc1c[nH]c(SO)n1)C(O)=O
OpenEye OEToolkits 2.0.7C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)SO)C(=O)O
Name:(1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium
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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