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BioLiP

PDB CCD ID: CMZ
Number of entries in BioLiP: 1
Chemical formula: C15 H23 N O3
InChI: InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1
InChIKey: HVMGGHDPXHODHE-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)OCC(CN2CCOCC2)O)C
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)OC[C@H](CN2CCOCC2)O)C
ACDLabs 10.04OC(CN1CCOCC1)COc2cc(ccc2C)C
CACTVS 3.341Cc1ccc(C)c(OC[CH](O)CN2CCOCC2)c1
Name:(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol;
(S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol
DrugBank: DB07573
ZINC: ZINC000019790773
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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