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BioLiP

PDB CCD ID: T4N
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N2 O3 S
InChI: InChI=1S/C13H16N2O3S/c1-18-10-4-2-9(3-5-10)15-12(16)8-11-13(17)14-6-7-19-11/h2-5,11H,6-8H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
InChIKey: NWPAXMXJJARHNG-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NC(=O)C[C@H]2C(=O)NCCS2
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NC(=O)CC2C(=O)NCCS2
CACTVS 3.385COc1ccc(NC(=O)C[CH]2SCCNC2=O)cc1
CACTVS 3.385COc1ccc(NC(=O)C[C@@H]2SCCNC2=O)cc1
Name:~{N}-(4-methoxyphenyl)-2-[(2~{S})-3-oxidanylidenethiomorpholin-2-yl]ethanamide
ZINC: ZINC000000052833
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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