15IH6_AUG_A_305
2  RCSB PDB12061718103D
3Coordinates from PDB:5IH6:A:305 Model:1 without hydrogens
4 20 22  0  0  0  0            999 V2000
5  -44.5580   19.0190    3.0450   N 0  0  0  0  0  0  0  0  0  0  0  0
6  -45.2920   20.1280    3.3250   C 0  0  0  0  0  0  0  0  0  0  0  0
7  -44.9450   21.3390    2.9510   N 0  0  0  0  0  0  0  0  0  0  0  0
8  -43.7810   21.4710    2.2360   C 0  0  0  0  0  0  0  0  0  0  0  0
9  -42.9920   20.3780    1.9310   C 0  0  0  0  0  0  0  0  0  0  0  0
10  -43.3950   19.1020    2.3430   C 0  0  0  0  0  0  0  0  0  0  0  0
11  -43.4380   22.7320    1.8430   N 0  0  0  0  0  0  0  0  0  0  0  0
12  -42.2690   22.8410    1.1400   C 0  0  0  0  0  0  0  0  0  0  0  0
13  -41.4530   21.7040    0.8790   C 0  0  0  0  0  0  0  0  0  0  0  0
14  -41.8640   20.4810    1.2110   N 0  0  0  0  0  0  0  0  0  0  0  0
15  -40.2700   21.8650    0.0090   C 0  0  0  0  0  0  0  0  0  0  0  0
16  -39.3690   22.9120    0.0570   C 0  0  0  0  0  0  0  0  0  0  0  0
17  -38.3630   23.0290   -0.9110   C 0  0  0  0  0  0  0  0  0  0  0  0
18  -38.3240   22.1080   -1.9910   C 0  0  0  0  0  0  0  0  0  0  0  0
19  -39.3300   21.0770   -2.0930   C 0  0  0  0  0  0  0  0  0  0  0  0
20  -40.2860   20.9890   -1.0950   C 0  0  0  0  0  0  0  0  0  0  0  0
21  -42.5020   18.0450    1.9830   N 0  0  0  0  0  0  0  0  0  0  0  0
22  -46.5190   20.0970    4.0720   N 0  0  0  0  0  0  0  0  0  0  0  0
23  -41.8290   24.1510    0.7380   N 0  0  0  0  0  0  0  0  0  0  0  0
24  -39.5140   19.6830   -3.5100  Br 0  0  0  0  0  0  0  0  0  0  0  0
25 20 15  1  0  0  0  0
26 15 14  2  0  0  0  0
27 15 16  1  0  0  0  0
28 14 13  1  0  0  0  0
29 16 11  2  0  0  0  0
30 13 12  2  0  0  0  0
31 11 12  1  0  0  0  0
32 11  9  1  0  0  0  0
33 19  8  1  0  0  0  0
34  9  8  2  0  0  0  0
35  9 10  1  0  0  0  0
36  8  7  1  0  0  0  0
37 10  5  2  0  0  0  0
38  7  4  2  0  0  0  0
39  5  4  1  0  0  0  0
40  5  6  1  0  0  0  0
41 17  6  1  0  0  0  0
42  4  3  1  0  0  0  0
43  6  1  2  0  0  0  0
44  3  2  2  0  0  0  0
45  1  2  1  0  0  0  0
46  2 18  1  0  0  0  0
47A    1
48N01
49A    2
50C02
51A    3
52N03
53A    4
54C04
55A    5
56C05
57A    6
58C06
59A    7
60N07
61A    8
62C08
63A    9
64C09
65A   10
66N10
67A   11
68C11
69A   12
70C12
71A   13
72C13
73A   14
74C14
75A   15
76C15
77A   16
78C16
79A   17
80N17
81A   18
82N18
83A   19
84N19
85A   20
86BR
87M  END
88>  <InstanceId>
895IH6_AUG_A_305
90
91>  <ChemCompId>
92AUG
93
94>  <PdbId>
955IH6
96
97>  <ChainId>
98A
99
100>  <ResidueNumber>
101305
102
103>  <InsertionCode>
104
105
106>  <Model>
1071
108
109>  <AltIds>
110
111
112>  <MissingHeavyAtoms>
1130
114
115>  <ObservedFormula>
116C12 N7 Br
117
118>  <Name>
1196-(3-bromophenyl)pteridine-2,4,7-triamine
120
121>  <SystematicName>
1226-(3-bromophenyl)pteridine-2,4,7-triamine
123
124>  <Synonyms>
125
126
127>  <Type>
128NON-POLYMER
129
130>  <Formula>
131C12 H10 Br N7
132
133>  <MolecularWeight>
134332.159
135
136>  <ModifiedDate>
1372016-04-08
138
139>  <Parent>
140
141
142>  <OneLetterCode>
143
144
145>  <SubcomponentList>
146
147
148>  <AmbiguousFlag>
149N
150
151>  <InChI>
152InChI=1S/C12H10BrN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)
153
154>  <InChIKey>
155UWFFWZGQGRBIBG-UHFFFAOYSA-N
156
157>  <SMILES>
158c1cc(cc(c1)Br)c2c(nc3c(n2)c(nc(n3)N)N)N
159
160$$$$
161