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BioLiP

PDB CCD ID: K0D
Number of entries in BioLiP: 11
Chemical formula: C9 H13 N3 O2 S
InChI: InChI=1S/C9H13N3O2S/c1-6-5-14-7(2)4-12(6)9(13)8-3-10-15-11-8/h3,6-7H,4-5H2,1-2H3/t6-,7+/m0/s1
InChIKey: IKMQGCCZPWFVJE-NKWVEPMBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CN(C(CO1)C)C(=O)c2cnsn2
ACDLabs 12.01n2cc(C(N1C(C)COC(C)C1)=O)ns2
OpenEye OEToolkits 2.0.6C[C@@H]1CN([C@H](CO1)C)C(=O)c2cnsn2
CACTVS 3.385C[CH]1CN([CH](C)CO1)C(=O)c2cnsn2
CACTVS 3.385C[C@@H]1CN([C@@H](C)CO1)C(=O)c2cnsn2
Name:[(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone
ZINC: ZINC000049090219
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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