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BioLiP

PDB CCD ID: PBE
Number of entries in BioLiP: 8
Chemical formula: C7 H14 N O2
InChI: InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1
InChIKey: CMUNUTVVOOHQPW-LURJTMIESA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+]1(CCCC1C(=O)O)C
ACDLabs 10.04O=C(O)C1[N+](C)(C)CCC1
CACTVS 3.341C[N+]1(C)CCC[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0C[N+]1(CCC[C@H]1C(=O)O)C
CACTVS 3.341C[N+]1(C)CCC[CH]1C(O)=O
Name:1,1-DIMETHYL-PROLINIUM;
PROLINE BETAINE
ZINC: ZINC000002528042
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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