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BioLiP

PDB CCD ID: OCB
Number of entries in BioLiP: 1
Chemical formula: C15 H30 N O4
InChI: InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1
InChIKey: CXTATJFJDMJMIY-CYBMUJFWSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
CACTVS 3.341CCCCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C
ACDLabs 10.04O=C(O)CC(OC(=O)CCCCCCC)C[N+](C)(C)C
CACTVS 3.341CCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
Name:OCTANOYLCARNITINE;
3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINIUM
ChEMBL: CHEMBL1234930
DrugBank: DB03832
ZINC: ZINC000002572325
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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