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BioLiP

PDB CCD ID: XPR
Number of entries in BioLiP: 0
Chemical formula: C9 H15 N O6 S
InChI: InChI=1S/C9H15NO6S/c11-9(12)8-3-5-1-2-6(4-7(5)10-8)16-17(13,14)15/h5-8,10H,1-4H2,(H,11,12)(H,13,14,15)/t5-,6+,7-,8-/m0/s1
InChIKey: LLXVNHJENHJBBL-YWIQKCBGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2)C(=O)O)OS(=O)(=O)O
OpenEye OEToolkits 1.7.0C1CC(CC2C1CC(N2)C(=O)O)OS(=O)(=O)O
CACTVS 3.370OC(=O)[CH]1C[CH]2CC[CH](C[CH]2N1)O[S](O)(=O)=O
CACTVS 3.370OC(=O)[C@@H]1C[C@@H]2CC[C@H](C[C@@H]2N1)O[S](O)(=O)=O
ACDLabs 12.01O=S(=O)(O)OC1CCC2CC(C(=O)O)NC2C1
Name:(2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carboxylic acid
ZINC: ZINC000098209616
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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