14C62_XWW_A_2133
2  RCSB PDB12061711583D
3Coordinates from PDB:4C62:A:2133 Model:1 without hydrogens
4 29 32  0  0  0  0            999 V2000
5   15.8370    3.6320   45.1810   C 0  0  0  0  0  0  0  0  0  0  0  0
6   15.2050    3.7050   43.8170   C 0  0  0  0  0  0  0  0  0  0  0  0
7   14.0820    4.6810   43.8640   C 0  0  0  0  0  0  0  0  0  0  0  0
8   14.3250    5.9170   43.3850   N 0  0  0  0  0  0  0  0  0  0  0  0
9   13.2870    6.7550   43.4090   C 0  0  0  0  0  0  0  0  0  0  0  0
10   12.0720    6.3500   43.9060   C 0  0  0  0  0  0  0  0  0  0  0  0
11   11.9350    5.0700   44.3850   C 0  0  0  0  0  0  0  0  0  0  0  0
12   12.9440    4.1980   44.3710   N 0  0  0  0  0  0  0  0  0  0  0  0
13   11.0400    7.1860   43.9270   F 0  0  0  0  0  0  0  0  0  0  0  0
14   16.1770    4.1480   42.8070   N 0  0  0  0  0  0  0  0  0  0  0  0
15   15.9770    3.7210   41.4870   C 0  0  0  0  0  0  0  0  0  0  0  0
16   14.8310    3.1530   41.1130   N 0  0  0  0  0  0  0  0  0  0  0  0
17   14.7410    2.7690   39.8400   C 0  0  0  0  0  0  0  0  0  0  0  0
18   15.7290    2.9310   38.9570   N 0  0  0  0  0  0  0  0  0  0  0  0
19   16.8490    3.5190   39.3720   C 0  0  0  0  0  0  0  0  0  0  0  0
20   16.9850    3.9270   40.6440   N 0  0  0  0  0  0  0  0  0  0  0  0
21   17.9300    3.7160   38.4490   N 0  0  0  0  0  0  0  0  0  0  0  0
22   17.9190    2.6480   37.4410   C 0  0  0  0  0  0  0  0  0  0  0  0
23   19.2040    2.5160   36.6090   C 0  0  0  0  0  0  0  0  0  0  0  0
24   20.3920    2.6010   37.4110   O 0  0  0  0  0  0  0  0  0  0  0  0
25   20.4130    3.7420   38.2820   C 0  0  0  0  0  0  0  0  0  0  0  0
26   19.1980    3.8350   39.1920   C 0  0  0  0  0  0  0  0  0  0  0  0
27   13.5480    2.1680   39.3880   N 0  0  0  0  0  0  0  0  0  0  0  0
28   12.4050    1.8990   40.0930   C 0  0  0  0  0  0  0  0  0  0  0  0
29   12.2000    2.0680   41.4470   C 0  0  0  0  0  0  0  0  0  0  0  0
30   10.9100    1.6470   41.6320   N 0  0  0  0  0  0  0  0  0  0  0  0
31   10.3880    1.2480   40.4360   C 0  0  0  0  0  0  0  0  0  0  0  0
32   11.2780    1.3890   39.4800   N 0  0  0  0  0  0  0  0  0  0  0  0
33   10.1990    1.6160   42.8960   C 0  0  0  0  0  0  0  0  0  0  0  0
34  1  2  1  0  0  0  0
35  2  3  1  0  0  0  0
36  2 10  1  0  0  0  0
37  3  4  1  0  0  0  0
38  3  8  2  0  0  0  0
39  4  5  2  0  0  0  0
40  5  6  1  0  0  0  0
41  6  7  2  0  0  0  0
42  6  9  1  0  0  0  0
43  7  8  1  0  0  0  0
44 10 11  1  0  0  0  0
45 11 12  1  0  0  0  0
46 11 16  2  0  0  0  0
47 12 13  2  0  0  0  0
48 13 14  1  0  0  0  0
49 13 23  1  0  0  0  0
50 14 15  2  0  0  0  0
51 15 16  1  0  0  0  0
52 15 17  1  0  0  0  0
53 17 18  1  0  0  0  0
54 17 22  1  0  0  0  0
55 18 19  1  0  0  0  0
56 19 20  1  0  0  0  0
57 20 21  1  0  0  0  0
58 21 22  1  0  0  0  0
59 23 24  1  0  0  0  0
60 24 25  2  0  0  0  0
61 24 28  1  0  0  0  0
62 25 26  1  0  0  0  0
63 26 27  1  0  0  0  0
64 26 29  1  0  0  0  0
65 27 28  2  0  0  0  0
66A    1
67C1
68A    2
69C2
70A    3
71C3
72A    4
73N1
74A    5
75C4
76A    6
77C5
78A    7
79C6
80A    8
81N2
82A    9
83F1
84A   10
85N3
86A   11
87C7
88A   12
89N4
90A   13
91C8
92A   14
93N5
94A   15
95C9
96A   16
97N6
98A   17
99N7
100A   18
101C10
102A   19
103C11
104A   20
105O1
106A   21
107C12
108A   22
109C13
110A   23
111N8
112A   24
113C14
114A   25
115C15
116A   26
117N9
118A   27
119C16
120A   28
121N10
122A   29
123C17
124M  END
125>  <InstanceId>
1264C62_XWW_A_2133
127
128>  <ChemCompId>
129XWW
130
131>  <PdbId>
1324C62
133
134>  <ChainId>
135A
136
137>  <ResidueNumber>
1382133
139
140>  <InsertionCode>
141
142
143>  <Model>
1441
145
146>  <AltIds>
147
148
149>  <MissingHeavyAtoms>
1500
151
152>  <ObservedFormula>
153C17 N10 O F
154
155>  <Name>
156N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine
157
158>  <SystematicName>
159N2-[(1S)-1-(5-fluoranylpyrimidin-2-yl)ethyl]-N4-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
160
161>  <Synonyms>
162
163
164>  <Type>
165non-polymer
166
167>  <Formula>
168C17 H21 F N10 O
169
170>  <MolecularWeight>
171400.413
172
173>  <ModifiedDate>
1742014-04-29
175
176>  <Parent>
177
178
179>  <OneLetterCode>
180
181
182>  <SubcomponentList>
183
184
185>  <AmbiguousFlag>
186N
187
188>  <InChI>
189InChI=1S/C17H21FN10O/c1-11(14-19-7-12(18)8-20-14)22-15-24-16(23-13-9-27(2)10-21-13)26-17(25-15)28-3-5-29-6-4-28/h7-11H,3-6H2,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1
190
191>  <InChIKey>
192TYCLYNVNWNBCRU-NSHDSACASA-N
193
194>  <SMILES>
195C[C@@H](c1ncc(cn1)F)Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4)C
196
197$$$$
198