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BioLiP Library

PDB CCD ID: WCB
Number of entries in BioLiP: 2
Chemical formula: C11 H15 N O2 S
InChI: InChI=1S/C11H15NO2S/c1-9-7-12(3-4-14-9)11(13)6-10-2-5-15-8-10/h2,5,8-9H,3-4,6-7H2,1H3/t9-/m0/s1
InChIKey: DTRKXTDJYFGDLN-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CN(CCO1)C(=O)Cc2ccsc2
CACTVS 3.385C[C@H]1CN(CCO1)C(=O)Cc2cscc2
ACDLabs 12.01O=C(Cc1ccsc1)N1CC(C)OCC1
OpenEye OEToolkits 2.0.7CC1CN(CCO1)C(=O)Cc2ccsc2
CACTVS 3.385C[CH]1CN(CCO1)C(=O)Cc2cscc2
Name:1-[(2S)-2-methylmorpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one
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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