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BioLiP

PDB CCD ID: IVL
Number of entries in BioLiP: 1
Chemical formula: C9 H18 N O2
InChI: InChI=1S/C9H17NO2/c1-10(6-2-3-7-10)8-4-5-9(11)12/h2-8H2,1H3/p+1
InChIKey: MXRVDXQFAGJLAO-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[N+]1(CCCC1)CCCC(=O)O
ACDLabs 12.01O=C(O)CCC[N+]1(CCCC1)C
CACTVS 3.385C[N+]1(CCCC1)CCCC(O)=O
Name:1-(3-carboxypropyl)-1-methylpyrrolidin-1-ium
ChEMBL: CHEMBL3306340
ZINC: ZINC000098209032
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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