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BioLiP

PDB CCD ID: GEP
Number of entries in BioLiP: 2
Chemical formula: C19 H29 N2 O3
InChI: InChI=1S/C19H28N2O3/c1-21(13-3-2-4-14-21)15-12-16-8-10-17(11-9-16)20-18(22)6-5-7-19(23)24/h8-11H,2-7,12-15H2,1H3,(H-,20,22,23,24)/p+1
InChIKey: OKJUVEGXNINONS-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+]1(CCCCC1)CCc2ccc(cc2)NC(=O)CCCC(=O)O
CACTVS 3.341C[N+]1(CCCCC1)CCc2ccc(NC(=O)CCCC(O)=O)cc2
ACDLabs 10.04O=C(O)CCCC(=O)Nc1ccc(cc1)CC[N+]2(CCCCC2)C
Name:N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM ION
ZINC: ZINC000006519735
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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