SEQ2FUN

BioLiP

PDB CCD ID: NOX
Number of entries in BioLiP: 2
Chemical formula: C18 H26 N2 O4
InChI: InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)
InChIKey: RKJXWOJUCCBWSC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CC[N+]2(CCCCC2)[O-])NC(=O)CCCC(=O)O
CACTVS 3.341OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1
ACDLabs 10.04[O-][N+]2(CCc1ccc(NC(=O)CCCC(=O)O)cc1)CCCCC2
Name:N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIPERIDINIUM-N-OXIDE
DrugBank: DB08289
ZINC: ZINC000006251339
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).