11KSW_NBS_A_1
2  RCSB PDB12061703073D
3Coordinates from PDB:1KSW:A:1 Model:1 without hydrogens
4 34 37  0  0  0  0            999 V2000
5   -4.7070   48.1450   -1.9340   P 0  0  0  0  0  0  0  0  0  0  0  0
6   -5.0240   48.6850   -3.2930   O 0  0  0  0  0  0  0  0  0  0  0  0
7   -5.8080   48.2840   -0.9090   O 0  0  0  0  0  0  0  0  0  0  0  0
8   -3.9720   46.8260   -1.9400   O 0  0  0  0  0  0  0  0  0  0  0  0
9   -3.5430   50.2600   -0.2760   P 0  0  0  0  0  0  0  0  0  0  0  0
10   -2.6870   51.4060   -0.6610   O 0  0  0  0  0  0  0  0  0  0  0  0
11   -4.8480   50.5340    0.3820   O 0  0  0  0  0  0  0  0  0  0  0  0
12   -3.5640   49.3110   -1.6210   O 0  0  0  0  0  0  0  0  0  0  0  0
13   -2.6100   49.4210    0.7400   O 0  0  0  0  0  0  0  0  0  0  0  0
14   -1.5730   48.5330    0.3070   C 0  0  0  0  0  0  0  0  0  0  0  0
15   -0.6510   49.1140   -0.7840   C 0  0  0  0  0  0  0  0  0  0  0  0
16   -0.0100   50.3640   -0.3810   O 0  0  0  0  0  0  0  0  0  0  0  0
17    1.2840   50.0480    0.1960   C 0  0  0  0  0  0  0  0  0  0  0  0
18    1.2160   50.2210    1.6630   N 0  0  0  0  0  0  0  0  0  0  0  0
19    2.2810   50.3380    2.5230   C 0  0  0  0  0  0  0  0  0  0  0  0
20    3.5890   50.2680    2.2000   N 0  0  0  0  0  0  0  0  0  0  0  0
21    4.3560   50.4370    3.2780   C 0  0  0  0  0  0  0  0  0  0  0  0
22    3.9830   50.6480    4.5380   N 0  0  0  0  0  0  0  0  0  0  0  0
23    2.6670   50.7150    4.8390   C 0  0  0  0  0  0  0  0  0  0  0  0
24    2.3000   50.9860    6.1610   N 0  0  0  0  0  0  0  0  0  0  0  0
25    0.9770   50.7440    6.7120   C 0  0  0  0  0  0  0  0  0  0  0  0
26    0.0740   52.0090    6.7670   C 0  0  0  0  0  0  0  0  0  0  0  0
27   -0.8340   52.1600    7.8060   C 0  0  0  0  0  0  0  0  0  0  0  0
28   -1.7040   53.2770    7.8560   C 0  0  0  0  0  0  0  0  0  0  0  0
29   -1.6410   54.2420    6.8390   C 0  0  0  0  0  0  0  0  0  0  0  0
30   -0.7240   54.0910    5.7980   C 0  0  0  0  0  0  0  0  0  0  0  0
31    0.1390   52.9660    5.7740   C 0  0  0  0  0  0  0  0  0  0  0  0
32    1.7540   50.5600    3.7720   C 0  0  0  0  0  0  0  0  0  0  0  0
33    0.3700   50.5660    3.7120   N 0  0  0  0  0  0  0  0  0  0  0  0
34    0.1070   50.3590    2.4570   C 0  0  0  0  0  0  0  0  0  0  0  0
35    1.6020   48.6060   -0.1670   C 0  0  0  0  0  0  0  0  0  0  0  0
36    2.8500   48.5220   -0.8500   O 0  0  0  0  0  0  0  0  0  0  0  0
37    0.4700   48.1430   -1.0510   C 0  0  0  0  0  0  0  0  0  0  0  0
38    0.8100   48.2310   -2.4170   O 0  0  0  0  0  0  0  0  0  0  0  0
39  1  2  1  0  0  0  0
40  1  3  1  0  0  0  0
41  1  4  2  0  0  0  0
42  1  8  1  0  0  0  0
43  5  6  1  0  0  0  0
44  5  7  2  0  0  0  0
45  5  8  1  0  0  0  0
46  5  9  1  0  0  0  0
47  9 10  1  0  0  0  0
48 10 11  1  0  0  0  0
49 11 12  1  0  0  0  0
50 11 33  1  0  0  0  0
51 12 13  1  0  0  0  0
52 13 14  1  0  0  0  0
53 13 31  1  0  0  0  0
54 14 15  1  0  0  0  0
55 14 30  1  0  0  0  0
56 15 16  2  0  0  0  0
57 15 28  1  0  0  0  0
58 16 17  1  0  0  0  0
59 17 18  2  0  0  0  0
60 18 19  1  0  0  0  0
61 19 20  1  0  0  0  0
62 19 28  2  0  0  0  0
63 20 21  1  0  0  0  0
64 21 22  1  0  0  0  0
65 22 23  2  0  0  0  0
66 22 27  1  0  0  0  0
67 23 24  1  0  0  0  0
68 24 25  2  0  0  0  0
69 25 26  1  0  0  0  0
70 26 27  2  0  0  0  0
71 28 29  1  0  0  0  0
72 29 30  2  0  0  0  0
73 31 32  1  0  0  0  0
74 31 33  1  0  0  0  0
75 33 34  1  0  0  0  0
76A    1
77PB
78A    2
79O4P
80A    3
81O5P
82A    4
83O6P
84A    5
85PA
86A    6
87O1P
88A    7
89O2P
90A    8
91O3P
92A    9
93O5'
94A   10
95C5'
96A   11
97C4'
98A   12
99O4'
100A   13
101C1'
102A   14
103N9
104A   15
105C4
106A   16
107N3
108A   17
109C2
110A   18
111N1
112A   19
113C6
114A   20
115N6
116A   21
117CB1
118A   22
119CB2
120A   23
121CB3
122A   24
123CB4
124A   25
125CB5
126A   26
127CB6
128A   27
129CB7
130A   28
131C5
132A   29
133N7
134A   30
135C8
136A   31
137C2'
138A   32
139O2'
140A   33
141C3'
142A   34
143O3'
144M  END
145>  <InstanceId>
1461KSW_NBS_A_1
147
148>  <ChemCompId>
149NBS
150
151>  <PdbId>
1521KSW
153
154>  <ChainId>
155A
156
157>  <ResidueNumber>
1581
159
160>  <InsertionCode>
161
162
163>  <Model>
1641
165
166>  <AltIds>
167
168
169>  <MissingHeavyAtoms>
1700
171
172>  <ObservedFormula>
173C17 N5 O10 P2
174
175>  <Name>
176N6-BENZYL ADENOSINE-5'-DIPHOSPHATE
177
178>  <SystematicName>
179[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(phenylmethylamino)purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
180
181>  <Synonyms>
182
183
184>  <Type>
185NON-POLYMER
186
187>  <Formula>
188C17 H21 N5 O10 P2
189
190>  <MolecularWeight>
191517.324
192
193>  <ModifiedDate>
1942011-06-04
195
196>  <Parent>
197
198
199>  <OneLetterCode>
200
201
202>  <SubcomponentList>
203
204
205>  <AmbiguousFlag>
206N
207
208>  <InChI>
209InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1
210
211>  <InChIKey>
212MRHGMAGSDAQUFH-LSCFUAHRSA-N
213
214>  <SMILES>
215c1ccc(cc1)CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O)OP(=O)(O)O)O)O
216
217$$$$
218