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BioLiP

PDB CCD ID: DAC
Number of entries in BioLiP: 4
Chemical formula: C14 H25 N O2 S
InChI: InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-
InChIKey: HYDKTIAWESXLEF-KTKRTIGZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCC\C=C/C(=O)SCCNC(C)=O
ACDLabs 10.04O=C(SCCNC(=O)C)\C=C/CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC=CC(=O)SCCNC(=O)C
CACTVS 3.341CCCCCCCC=CC(=O)SCCNC(C)=O
OpenEye OEToolkits 1.5.0CCCCCCC\C=C/C(=O)SCCNC(=O)C
Name:2-DECENOYL N-ACETYL CYSTEAMINE
DrugBank: DB03813
ZINC: ZINC000015682444
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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