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BioLiP

PDB CCD ID: 0XW
Number of entries in BioLiP: 8
Chemical formula: C7 H13 N O3
InChI: InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKey: MUNWAHDYFVYIKH-RITPCOANSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[N+]1(C)C[CH](O)C[CH]1C([O-])=O
ACDLabs 12.01O=C([O-])C1[N+](C)(C)CC(O)C1
OpenEye OEToolkits 1.7.6C[N+]1(CC(CC1C(=O)[O-])O)C
OpenEye OEToolkits 1.7.6C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C
CACTVS 3.370C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
Name:(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate;
Betonicine;
L-4-Hydroxyproline betaine
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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