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BioLiP

PDB CCD ID: G4Z
Number of entries in BioLiP: 1
Chemical formula: C13 H20 Cl N O2 S
InChI: InChI=1S/C13H20ClNO2S/c1-13(2,12(16)15(3)8-9-18)17-11-6-4-10(14)5-7-11/h4-7,12,16,18H,8-9H2,1-3H3/t12-/m1/s1
InChIKey: AHYZNYDXIBVDSY-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C(N(C)CCS)O)Oc1ccc(cc1)Cl
OpenEye OEToolkits 2.0.6CC(C)([C@H](N(C)CCS)O)Oc1ccc(cc1)Cl
CACTVS 3.385CN(CCS)[C@H](O)C(C)(C)Oc1ccc(Cl)cc1
CACTVS 3.385CN(CCS)[CH](O)C(C)(C)Oc1ccc(Cl)cc1
Name:(1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol
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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