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BioLiP

PDB CCD ID: H11
Number of entries in BioLiP: 4
Chemical formula: C15 H26 N2 O S
InChI: InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1
InChIKey: SBTHYUAUBLEDJY-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC1(C(=O)N=C(S1)NC2CCCCCCC2)C
ACDLabs 10.04O=C1N=C(SC1(CCC)C)NC2CCCCCCC2
OpenEye OEToolkits 1.5.0CCC[C@]1(C(=O)N=C(S1)NC2CCCCCCC2)C
CACTVS 3.341CCC[C]1(C)SC(=NC1=O)NC2CCCCCCC2
CACTVS 3.341CCC[C@]1(C)SC(=NC1=O)NC2CCCCCCC2
Name:(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one
DrugBank: DB07866
ZINC: ZINC000014978727
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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