From 1dda63c19a7d383da1ae5f2bc543a3aa8d6ec51a Mon Sep 17 00:00:00 2001 From: Norwid Behrnd Date: Fri, 31 May 2024 17:50:07 +0200 Subject: [PATCH] add (R,R) and (S,S) prototype of bisoxazoline ligands Based on an earlier discussion,[1] the two prototypic (4R,12R)- and (4S,12S)-dimethyl bisoxazoline ligands provided by this commit are the first ligands to carry a stereogenic centre. [1] https://github.com/OpenChemistry/fragments/issues/23 Signed-off-by: Norwid Behrnd --- .../(4R12R)-dimethyl-bisoxaline.cjson | 288 ++++++++++++++++++ .../bidentate/(4R12R)-dimethyl-bisoxaline.png | Bin 0 -> 10146 bytes .../(4S12S)-dimethyl-bisoxaline.cjson | 288 ++++++++++++++++++ .../bidentate/(4S12S)-dimethyl-bisoxaline.png | Bin 0 -> 10146 bytes ligands/bidentate/groups.smi | 2 + 5 files changed, 578 insertions(+) create mode 100644 ligands/bidentate/(4R12R)-dimethyl-bisoxaline.cjson create mode 100644 ligands/bidentate/(4R12R)-dimethyl-bisoxaline.png create mode 100644 ligands/bidentate/(4S12S)-dimethyl-bisoxaline.cjson create mode 100644 ligands/bidentate/(4S12S)-dimethyl-bisoxaline.png diff --git a/ligands/bidentate/(4R12R)-dimethyl-bisoxaline.cjson b/ligands/bidentate/(4R12R)-dimethyl-bisoxaline.cjson new file mode 100644 index 0000000..388c3e5 --- /dev/null +++ b/ligands/bidentate/(4R12R)-dimethyl-bisoxaline.cjson @@ -0,0 +1,288 @@ +{ + "atoms": { + "coords": { + "3d": [ + 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