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BioLiP

PDB CCD ID: K1J
Number of entries in BioLiP: 2
Chemical formula: C9 H15 N3 O S
InChI: InChI=1S/C9H15N3OS/c1-6-7(2)13-5-4-12(6)9-10-8(3)11-14-9/h6-7H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKey: ZYTILAVGDCNHRS-RQJHMYQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1nc(sn1)N2CCO[C@H]([C@H]2C)C
CACTVS 3.385C[CH]1OCCN([CH]1C)c2snc(C)n2
CACTVS 3.385C[C@@H]1OCCN([C@@H]1C)c2snc(C)n2
OpenEye OEToolkits 2.0.6Cc1nc(sn1)N2CCOC(C2C)C
ACDLabs 12.01n1c(snc1C)N2C(C)C(C)OCC2
Name:(2S,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
ZINC: ZINC000107525208
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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