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BioLiP

PDB CCD ID: T5U
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N2 O
InChI: InChI=1S/C13H18N2O/c1-2-10(11-6-4-3-5-7-11)8-12-9-16-13(14)15-12/h3-7,10,12H,2,8-9H2,1H3,(H2,14,15)/t10-,12-/m0/s1
InChIKey: IXDKFUBXESWHSL-JQWIXIFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@@H](C[C@H]1COC(=N)N1)c2ccccc2
OpenEye OEToolkits 2.0.7[H]/N=C\1/N[C@H](CO1)C[C@H](CC)c2ccccc2
OpenEye OEToolkits 2.0.7CCC(CC1COC(=N)N1)c2ccccc2
CACTVS 3.385CC[CH](C[CH]1COC(=N)N1)c2ccccc2
Name:(4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-imine;
RO5256390
ChEMBL: CHEMBL3684869
ZINC: ZINC000113978348
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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