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BioLiP

PDB CCD ID: OUQ
Number of entries in BioLiP: 1
Chemical formula: C12 H16 F N O
InChI: InChI=1S/C12H16FNO/c1-12(2)8-15-11(7-14-12)9-4-3-5-10(13)6-9/h3-6,11,14H,7-8H2,1-2H3/t11-/m0/s1
InChIKey: MVNHMIHGVNHOFP-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CO[C@@H](CN1)c2cccc(c2)F)C
OpenEye OEToolkits 2.0.7CC1(COC(CN1)c2cccc(c2)F)C
CACTVS 3.385CC1(C)CO[C@@H](CN1)c2cccc(F)c2
CACTVS 3.385CC1(C)CO[CH](CN1)c2cccc(F)c2
Name:(2~{R})-2-(3-fluorophenyl)-5,5-dimethyl-morpholine
ZINC: ZINC000036673024
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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