11X39_IDE_A_1001
2  RCSB PDB12061704353D
3Coordinates from PDB:1X39:A:1001 Model:1 without hydrogens
4 22 24  0  0  0  0            999 V2000
5   22.6510   26.5170   33.1080   O 0  0  0  0  0  0  0  0  0  0  0  0
6   23.4720   25.3790   32.8820   C 0  0  0  0  0  0  0  0  0  0  0  0
7   23.9140   24.8050   34.2320   C 0  0  0  0  0  0  0  0  0  0  0  0
8   22.7560   24.1610   35.0270   C 0  0  0  0  0  0  0  0  0  0  0  0
9   22.1560   23.0940   34.2890   O 0  0  0  0  0  0  0  0  0  0  0  0
10   23.2210   23.6260   36.4010   C 0  0  0  0  0  0  0  0  0  0  0  0
11   22.1180   23.0050   37.0850   O 0  0  0  0  0  0  0  0  0  0  0  0
12   23.7610   24.7350   37.3040   C 0  0  0  0  0  0  0  0  0  0  0  0
13   24.6420   24.2380   38.3170   O 0  0  0  0  0  0  0  0  0  0  0  0
14   24.5190   25.7940   35.1680   N 0  0  0  0  0  0  0  0  0  0  0  0
15   25.2310   26.9130   34.7290   C 0  0  0  0  0  0  0  0  0  0  0  0
16   25.5850   27.5060   35.8960   C 0  0  0  0  0  0  0  0  0  0  0  0
17   25.1180   26.8060   36.9800   N 0  0  0  0  0  0  0  0  0  0  0  0
18   24.4670   25.7600   36.5030   C 0  0  0  0  0  0  0  0  0  0  0  0
19   26.4020   28.7620   35.8560   C 0  0  0  0  0  0  0  0  0  0  0  0
20   27.4730   28.6530   36.8400   N 0  0  0  0  0  0  0  0  0  0  0  0
21   28.5890   29.5850   36.7820   C 0  0  0  0  0  0  0  0  0  0  0  0
22   28.3520   30.9350   36.5060   C 0  0  0  0  0  0  0  0  0  0  0  0
23   29.4210   31.8310   36.4510   C 0  0  0  0  0  0  0  0  0  0  0  0
24   30.7210   31.3650   36.6640   C 0  0  0  0  0  0  0  0  0  0  0  0
25   30.9620   30.0140   36.9270   C 0  0  0  0  0  0  0  0  0  0  0  0
26   29.8930   29.1240   36.9920   C 0  0  0  0  0  0  0  0  0  0  0  0
27  1  2  1  0  0  0  0
28  2  3  1  0  0  0  0
29  3  4  1  0  0  0  0
30  3 10  1  0  0  0  0
31  4  5  1  0  0  0  0
32  4  6  1  0  0  0  0
33  6  7  1  0  0  0  0
34  6  8  1  0  0  0  0
35  8  9  1  0  0  0  0
36  8 14  1  0  0  0  0
37 10 11  1  0  0  0  0
38 10 14  1  0  0  0  0
39 11 12  2  0  0  0  0
40 12 13  1  0  0  0  0
41 12 15  1  0  0  0  0
42 13 14  2  0  0  0  0
43 15 16  1  0  0  0  0
44 16 17  1  0  0  0  0
45 17 18  2  0  0  0  0
46 17 22  1  0  0  0  0
47 18 19  1  0  0  0  0
48 19 20  2  0  0  0  0
49 20 21  1  0  0  0  0
50 21 22  2  0  0  0  0
51A    1
52O6B
53A    2
54C6B
55A    3
56C5B
57A    4
58C4B
59A    5
60O4B
61A    6
62C3B
63A    7
64O3B
65A    8
66C2B
67A    9
68O2B
69A   10
70N1B
71A   11
72C8B
73A   12
74C7B
75A   13
76N2B
77A   14
78C1B
79A   15
80C7
81A   16
82N1
83A   17
84C1
85A   18
86C6
87A   19
88C5
89A   20
90C4
91A   21
92C3
93A   22
94C2
95M  END
96>  <InstanceId>
971X39_IDE_A_1001
98
99>  <ChemCompId>
100IDE
101
102>  <PdbId>
1031X39
104
105>  <ChainId>
106A
107
108>  <ResidueNumber>
1091001
110
111>  <InsertionCode>
112
113
114>  <Model>
1151
116
117>  <AltIds>
118
119
120>  <MissingHeavyAtoms>
1210
122
123>  <ObservedFormula>
124C15 N3 O4
125
126>  <Name>
127(5R,6R,7S,8S)-3-(ANILINOMETHYL)-5,6,7,8-TETRAHYDRO-5-(HYDROXYMETHYL)-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL
128
129>  <SystematicName>
130(5R,6R,7S,8S)-5-(hydroxymethyl)-2-(phenylazanylmethyl)-5,6,7,8-tetrahydroimidazo[2,1-f]pyridine-6,7,8-triol
131
132>  <Synonyms>
133ANILINOMETHYL GLUCO-PHENYLIMIDAZOLE
134
135>  <Type>
136NON-POLYMER
137
138>  <Formula>
139C15 H19 N3 O4
140
141>  <MolecularWeight>
142305.329
143
144>  <ModifiedDate>
1452011-06-04
146
147>  <Parent>
148
149
150>  <OneLetterCode>
151
152
153>  <SubcomponentList>
154
155
156>  <AmbiguousFlag>
157N
158
159>  <InChI>
160InChI=1S/C15H19N3O4/c19-8-11-12(20)13(21)14(22)15-17-10(7-18(11)15)6-16-9-4-2-1-3-5-9/h1-5,7,11-14,16,19-22H,6,8H2/t11-,12-,13+,14-/m1/s1
161
162>  <InChIKey>
163ADKWVGPRAQKVKB-YIYPIFLZSA-N
164
165>  <SMILES>
166c1ccc(cc1)NCc2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
167
168$$$$
169