14RAQ_3L8_A_301
2  RCSB PDB12061714363D
3Coordinates from PDB:4RAQ:A:301 Model:1 without hydrogens
4 27 28  0  0  0  0            999 V2000
5   61.5030   -2.7400    5.6570   O 0  0  0  0  0  0  0  0  0  0  0  0
6   61.8140   -3.0390    4.1460   P 0  0  0  0  0  0  0  0  0  0  0  0
7   62.2450   -1.7080    3.4310   O 0  0  0  0  0  0  0  0  0  0  0  0
8   60.6070   -3.6460    3.4860   O 0  0  0  0  0  0  0  0  0  0  0  0
9   63.2300   -4.2200    3.9940   C 0  0  0  0  0  0  0  0  0  0  0  0
10   63.6290   -4.5470    2.6890   O 0  0  0  0  0  0  0  0  0  0  0  0
11   64.9590   -4.3260    2.3080   C 0  0  0  0  0  0  0  0  0  0  0  0
12   65.6660   -5.5320    1.7580   C 0  0  0  0  0  0  0  0  0  0  0  0
13   66.4900   -5.3880    0.5700   N 0  0  0  0  0  0  0  0  0  0  0  0
14   66.9370   -6.7010    0.1130   C 0  0  0  0  0  0  0  0  0  0  0  0
15   66.6590   -7.1890   -1.2820   C 0  0  0  0  0  0  0  0  0  0  0  0
16   67.7130   -8.5900   -1.8320   P 0  0  0  0  0  0  0  0  0  0  0  0
17   67.9850   -9.5810   -0.6660   O 0  0  0  0  0  0  0  0  0  0  0  0
18   67.0090   -9.3920   -2.9720   O 0  0  0  0  0  0  0  0  0  0  0  0
19   69.0130   -8.0280   -2.3200   O 0  0  0  0  0  0  0  0  0  0  0  0
20   65.7990   -4.6080   -0.4670   C 0  0  0  0  0  0  0  0  0  0  0  0
21   66.3640   -3.1920   -0.6300   C 0  0  0  0  0  0  0  0  0  0  0  0
22   66.3830   -2.6160   -1.9830   N 0  0  0  0  0  0  0  0  0  0  0  0
23   65.6110   -1.5240   -2.3660   C 0  0  0  0  0  0  0  0  0  0  0  0
24   64.6980   -0.7650   -1.6640   N 0  0  0  0  0  0  0  0  0  0  0  0
25   64.0760    0.2340   -2.3050   C 0  0  0  0  0  0  0  0  0  0  0  0
26   64.3350    0.4980   -3.6050   N 0  0  0  0  0  0  0  0  0  0  0  0
27   65.2100   -0.2080   -4.3420   C 0  0  0  0  0  0  0  0  0  0  0  0
28   65.4410    0.1090   -5.6480   O 0  0  0  0  0  0  0  0  0  0  0  0
29   65.8990   -1.2770   -3.6940   C 0  0  0  0  0  0  0  0  0  0  0  0
30   66.8450   -2.2040   -4.0980   N 0  0  0  0  0  0  0  0  0  0  0  0
31   67.1230   -3.0060   -3.0360   C 0  0  0  0  0  0  0  0  0  0  0  0
32 24 23  2  0  0  0  0
33 23 25  1  0  0  0  0
34 23 22  1  0  0  0  0
35 26 25  1  0  0  0  0
36 26 27  2  0  0  0  0
37 25 19  2  0  0  0  0
38 22 21  1  0  0  0  0
39 27 18  1  0  0  0  0
40 14 12  2  0  0  0  0
41 19 18  1  0  0  0  0
42 19 20  1  0  0  0  0
43 15 12  1  0  0  0  0
44 21 20  2  0  0  0  0
45 18 17  1  0  0  0  0
46 12 11  1  0  0  0  0
47 12 13  1  0  0  0  0
48 11 10  1  0  0  0  0
49 17 16  1  0  0  0  0
50 16  9  1  0  0  0  0
51 10  9  1  0  0  0  0
52  9  8  1  0  0  0  0
53  8  7  1  0  0  0  0
54  7  6  1  0  0  0  0
55  6  5  1  0  0  0  0
56  3  2  2  0  0  0  0
57  4  2  1  0  0  0  0
58  5  2  1  0  0  0  0
59  2  1  1  0  0  0  0
60A    1
61OAF
62A    2
63PBA
64A    3
65OAG
66A    4
67OAC
68A    5
69CAP
70A    6
71OAT
72A    7
73CAJ
74A    8
75CAK
76A    9
77NAX
78A   10
79CAM
80A   11
81CAO
82A   12
83PAZ
84A   13
85OAD
86A   14
87OAE
88A   15
89OAB
90A   16
91CAL
92A   17
93CAN
94A   18
95N9
96A   19
97C4
98A   20
99N3
100A   21
101C2
102A   22
103N1
104A   23
105C6
106A   24
107O6
108A   25
109C5
110A   26
111N7
112A   27
113C8
114M  END
115>  <InstanceId>
1164RAQ_3L8_A_301
117
118>  <ChemCompId>
1193L8
120
121>  <PdbId>
1224RAQ
123
124>  <ChainId>
125A
126
127>  <ResidueNumber>
128301
129
130>  <InsertionCode>
131
132
133>  <Model>
1341
135
136>  <AltIds>
137
138
139>  <MissingHeavyAtoms>
1400
141
142>  <ObservedFormula>
143C12 N5 O8 P2
144
145>  <Name>
146[(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-phosphonoethyl)amino}ethoxy)methyl]phosphonic acid
147
148>  <SystematicName>
1492-[2-(6-oxidanylidene-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethoxymethylphosphonic acid
150
151>  <Synonyms>
152
153
154>  <Type>
155NON-POLYMER
156
157>  <Formula>
158C12 H21 N5 O8 P2
159
160>  <MolecularWeight>
161425.271
162
163>  <ModifiedDate>
1642015-01-02
165
166>  <Parent>
167
168
169>  <OneLetterCode>
170
171
172>  <SubcomponentList>
173
174
175>  <AmbiguousFlag>
176N
177
178>  <InChI>
179InChI=1S/C12H21N5O8P2/c18-12-10-11(13-7-14-12)17(8-15-10)2-1-16(4-6-26(19,20)21)3-5-25-9-27(22,23)24/h7-8H,1-6,9H2,(H,13,14,18)(H2,19,20,21)(H2,22,23,24)
180
181>  <InChIKey>
182DOQZRNUAQKXUPD-UHFFFAOYSA-N
183
184>  <SMILES>
185c1nc2c(n1CCN(CCOCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O
186
187$$$$
188