Flat arginine. (#296)

primaryodors · Jul 12, 2023 · d649ca4 · d649ca4
1 parent efd627b
commit d649ca4
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Showing 2 changed files with 60 additions and 40 deletions.
diff --git a/data/odorant.json b/data/odorant.json
@@ -34191,6 +34191,26 @@
             }
         }
     },
+    "ac1488fd007aa6d19e042ab86cf199dd":
+    {
+        "full_name": "Williams' ester",
+        "iupac": "(Z)-3-hexen-1-yl (Z)-3-hexenoate",
+        "name1": "cis-3-hexenyl cis-3-hexenoate",
+        "smiles": "CC\\C=C\/CCOC(=O)C\\C=C\/CC",
+        "aroma":
+        {
+            "http:\/\/www.thegoodscentscompany.com":
+            [
+                "green",
+                "tomato leaf",
+                "pear",
+                "melon",
+                "metallic",
+                "fennel",
+                "tropical"
+            ]
+        }
+    },
     "609a61147940ccdd91fd53b3b1493788":
     {
         "full_name": "wine lactone",

diff --git a/sdf/arginine.sdf b/sdf/arginine.sdf
@@ -1,34 +1,34 @@
 arginine
- OpenBabel06142306093D
-
+  primarydock-2307120108423D
+https://github.com/primaryodors/primarydock
  27 26  0     0  0  0  0  0  0999 V2000
-    0.7395    1.9751   -1.0900 N   0  0  0  0  0  0  0  0  0  0  0  0
-    2.2053    2.2178   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
-    2.7675    1.8223   -2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
-    3.9460    1.9665   -2.7970 O   0  0  0  0  0  0  0  0  0  0  0  0
-    1.8141    1.3348   -3.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
-    2.8797    1.4583    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.4091    1.5514    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
-    4.9391    2.9762    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.4076    2.9996    0.1327 N   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1332    3.0609   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
-    6.5843    3.0119   -2.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
-    8.4633    3.1833   -0.8953 N   0  0  0  0  0  0  0  0  0  0  0  0
-    0.3298    2.5637   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.5490    1.0214   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.3571    3.2985   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
-    0.9484    1.4342   -2.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.6203    0.3928   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4701    1.8255    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.8586    1.0219   -0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.7526    1.0029    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.6413    3.4379    1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
-    4.5566    3.6262   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
-    6.9046    3.0797    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
-    5.6001    2.7781   -2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
-    7.1346    3.1108   -3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
-    8.9359    3.1980   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
-    9.0448    3.2402   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.8917    1.6021   -0.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.2988    0.3560   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.7459   -0.7207    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.3027   -1.9535   -0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.4436   -0.5315    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7698    0.4929   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.1713    0.8748    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3447    1.0326    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.9642   -0.2357    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
+    3.2599   -0.2630    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9181   -1.4167   -0.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
+    4.1368    0.7627    0.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.9080    1.5421   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.6212    2.3685   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.7019    0.1202   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.3371   -0.4537   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4987    1.2540   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.5946    1.8211    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4186    0.1088    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.6008    1.8203   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.6949    1.3401    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.4065   -2.2611   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.9305   -1.4589   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
+    5.1395    0.6251    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
+    3.8208    1.6857    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.2940   -0.0731    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.4389   -1.0563   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   1 13 1.00  0  0  0  0
   1 14 1.00  0  0  0  0
   1  2 1.00  0  0  0  0
@@ -37,24 +37,24 @@ arginine
   2 15 1.00  0  0  0  0
   3  4 2.00  0  0  0  0
   3  5 1.00  0  0  0  0
-  5 16 1.00  0  0  0  0
+  5 26 1.00  0  0  0  0
   6  7 1.00  0  0  0  0
+  6 16 1.00  0  0  0  0
   6 17 1.00  0  0  0  0
-  6 18 1.00  0  0  0  0
   7  8 1.00  0  0  0  0
+  7 18 1.00  0  0  0  0
   7 19 1.00  0  0  0  0
-  7 20 1.00  0  0  0  0
   8  9 1.00  0  0  0  0
+  8 20 1.00  0  0  0  0
   8 21 1.00  0  0  0  0
-  8 22 1.00  0  0  0  0
-  9 10 1.00  0  0  0  0
-  9 23 1.00  0  0  0  0
+  9 10 1.50  0  0  0  0
+  9 27 1.00  0  0  0  0
  10 11 1.00  0  0  0  0
  10 12 2.00  0  0  0  0
- 11 24 1.00  0  0  0  0
- 11 25 1.00  0  0  0  0
- 12 26 1.00  0  0  0  0
- 12 27 1.00  0  0  0  0
-M  CHG  3  12  1  26  1  27  1  
+ 11 22 1.00  0  0  0  0
+ 11 23 1.00  0  0  0  0
+ 12 24 1.00  0  0  0  0
+ 12 25 1.00  0  0  0  0
+M  CHG  5  12  1  24  1  25  1  
 M  END