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BioLiP

PDB CCD ID: KBP
Number of entries in BioLiP: 9
Chemical formula: C14 H27 N O3 S
InChI: InChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-13(17)11-14(18)19-10-9-15-12(2)16/h13,17H,3-11H2,1-2H3,(H,15,16)/t13-/m1/s1
InChIKey: AKKZYNFGIOAWKB-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCC(CC(=O)SCCNC(=O)C)O
OpenEye OEToolkits 1.7.6CCCCCCC[C@H](CC(=O)SCCNC(=O)C)O
CACTVS 3.370CCCCCCC[C@@H](O)CC(=O)SCCNC(C)=O
ACDLabs 12.01O=C(SCCNC(=O)C)CC(O)CCCCCCC
CACTVS 3.370CCCCCCC[CH](O)CC(=O)SCCNC(C)=O
Name:S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate;
3-hydroxydecanoyl-N-acetylcysteamine
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)(download the PDF file).
  • 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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