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BioLiP

PDB CCD ID: Z5Z
Number of entries in BioLiP: 1
Chemical formula: C9 H15 N3 O S
InChI: InChI=1S/C9H15N3OS/c1-6-4-12(5-7(2)13-6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7+
InChIKey: UXNQAHCNOXNZAL-KNVOCYPGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(C[CH](C)O1)c2snc(C)n2
OpenEye OEToolkits 2.0.7Cc1nc(sn1)N2CC(OC(C2)C)C
OpenEye OEToolkits 2.0.7Cc1nc(sn1)N2C[C@H](O[C@H](C2)C)C
CACTVS 3.385C[C@H]1CN(C[C@@H](C)O1)c2snc(C)n2
ACDLabs 12.01Cc1nc(sn1)N1CC(C)OC(C)C1
Name:(2R,6S)-2,6-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
ZINC: ZINC000084286857
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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