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BioLiP

PDB CCD ID: NWA
Number of entries in BioLiP: 8
Chemical formula: C8 H20 N O2
InChI: InChI=1S/C8H20NO2/c1-8(10,11)6-5-7-9(2,3)4/h10-11H,5-7H2,1-4H3/q+1
InChIKey: WEYSSHXEYINXQE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CCC[N+](C)(C)C)(O)O
CACTVS 3.341CC(O)(O)CCC[N+](C)(C)C
ACDLabs 10.04OC(O)(C)CCC[N+](C)(C)C
Name:4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM
ZINC: ZINC000038191892
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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