11H4S_PSD_A_1478
2  RCSB PDB12061702413D
3Coordinates from PDB:1H4S:A:1478 Model:1 without hydrogens
4 30 33  0  0  0  0            999 V2000
5   23.4630  103.7450  100.6730   C 0  0  0  0  0  0  0  0  0  0  0  0
6   22.7810  104.0410   99.3470   C 0  0  0  0  0  0  0  0  0  0  0  0
7   22.1780  105.3170  102.1540   C 0  0  0  0  0  0  0  0  0  0  0  0
8   21.0690  105.8350  102.3280   O 0  0  0  0  0  0  0  0  0  0  0  0
9   21.0820  103.4940  100.8920   N 0  0  0  0  0  0  0  0  0  0  0  0
10   21.3840  103.3810   99.4530   C 0  0  0  0  0  0  0  0  0  0  0  0
11   22.2990  103.8820  101.6390   C 0  0  0  0  0  0  0  0  0  0  0  0
12   23.3190  105.9560  102.3920   N 0  0  0  0  0  0  0  0  0  0  0  0
13   23.3720  107.5060  102.9570   P 0  0  0  0  0  0  0  0  0  0  0  0
14   22.3700  107.5560  104.0480   O 0  0  0  0  0  0  0  0  0  0  0  0
15   24.8080  107.7090  103.2740   O 0  0  0  0  0  0  0  0  0  0  0  0
16   22.9460  108.6230  101.9000   O 0  0  0  0  0  0  0  0  0  0  0  0
17   23.2210  108.4660  100.5040   C 0  0  0  0  0  0  0  0  0  0  0  0
18   23.7040  109.7720   99.9040   C 0  0  0  0  0  0  0  0  0  0  0  0
19   22.6210  110.7390   99.9330   O 0  0  0  0  0  0  0  0  0  0  0  0
20   22.9190  111.7840  100.8430   C 0  0  0  0  0  0  0  0  0  0  0  0
21   21.7260  112.1780  101.5950   N 0  0  0  0  0  0  0  0  0  0  0  0
22   20.9590  113.2850  101.3110   C 0  0  0  0  0  0  0  0  0  0  0  0
23   21.1170  114.1470  100.2890   N 0  0  0  0  0  0  0  0  0  0  0  0
24   20.2080  115.1110  100.3460   C 0  0  0  0  0  0  0  0  0  0  0  0
25   19.2340  115.3080  101.2440   N 0  0  0  0  0  0  0  0  0  0  0  0
26   19.1030  114.4330  102.2580   C 0  0  0  0  0  0  0  0  0  0  0  0
27   18.1480  114.6500  103.1590   N 0  0  0  0  0  0  0  0  0  0  0  0
28   19.9980  113.3440  102.3020   C 0  0  0  0  0  0  0  0  0  0  0  0
29   20.1250  112.2690  103.1690   N 0  0  0  0  0  0  0  0  0  0  0  0
30   21.1600  111.6080  102.7030   C 0  0  0  0  0  0  0  0  0  0  0  0
31   24.1670  111.4370  101.6440   C 0  0  0  0  0  0  0  0  0  0  0  0
32   24.9560  112.6010  101.6960   O 0  0  0  0  0  0  0  0  0  0  0  0
33   24.8120  110.3750  100.7600   C 0  0  0  0  0  0  0  0  0  0  0  0
34   26.0410  110.6730  100.1060   O 0  0  0  0  0  0  0  0  0  0  0  0
35  1  2  1  0  0  0  0
36  1  7  1  0  0  0  0
37  2  6  1  0  0  0  0
38  3  4  2  0  0  0  0
39  3  7  1  0  0  0  0
40  3  8  1  0  0  0  0
41  5  6  1  0  0  0  0
42  5  7  1  0  0  0  0
43  8  9  1  0  0  0  0
44  9 10  2  0  0  0  0
45  9 11  1  0  0  0  0
46  9 12  1  0  0  0  0
47 12 13  1  0  0  0  0
48 13 14  1  0  0  0  0
49 14 15  1  0  0  0  0
50 14 29  1  0  0  0  0
51 15 16  1  0  0  0  0
52 16 17  1  0  0  0  0
53 16 27  1  0  0  0  0
54 17 18  1  0  0  0  0
55 17 26  1  0  0  0  0
56 18 19  2  0  0  0  0
57 18 24  1  0  0  0  0
58 19 20  1  0  0  0  0
59 20 21  2  0  0  0  0
60 21 22  1  0  0  0  0
61 22 23  1  0  0  0  0
62 22 24  2  0  0  0  0
63 24 25  1  0  0  0  0
64 25 26  2  0  0  0  0
65 27 28  1  0  0  0  0
66 27 29  1  0  0  0  0
67 29 30  1  0  0  0  0
68A    1
69CB
70A    2
71CG
72A    3
73C
74A    4
75O
76A    5
77N
78A    6
79CD
80A    7
81CA
82A    8
83N10
84A    9
85P
86A   10
87O1P
88A   11
89O2P
90A   12
91O5'
92A   13
93C5'
94A   14
95C4'
96A   15
97O4'
98A   16
99C1'
100A   17
101N9
102A   18
103C4
104A   19
105N3
106A   20
107C2
108A   21
109N1
110A   22
111C6
112A   23
113N6
114A   24
115C5
116A   25
117N7
118A   26
119C8
120A   27
121C2'
122A   28
123O2'
124A   29
125C3'
126A   30
127O3'
128M  END
129>  <InstanceId>
1301H4S_PSD_A_1478
131
132>  <ChemCompId>
133PSD
134
135>  <PdbId>
1361H4S
137
138>  <ChainId>
139A
140
141>  <ResidueNumber>
1421478
143
144>  <InsertionCode>
145
146
147>  <Model>
1481
149
150>  <AltIds>
151
152
153>  <MissingHeavyAtoms>
1540
155
156>  <ObservedFormula>
157C15 N7 O7 P
158
159>  <Name>
1605'-O-[N-(PROLYL)-SULFAMOYL]ADENOSINE
161
162>  <SystematicName>
163[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-N-[(2S)-pyrrolidin-2-yl]carbonyl-phosphonamidic acid
164
165>  <Synonyms>
166
167
168>  <Type>
169NON-POLYMER
170
171>  <Formula>
172C15 H22 N7 O7 P
173
174>  <MolecularWeight>
175443.352
176
177>  <ModifiedDate>
1782011-06-04
179
180>  <Parent>
181
182
183>  <OneLetterCode>
184
185
186>  <SubcomponentList>
187
188
189>  <AmbiguousFlag>
190N
191
192>  <InChI>
193InChI=1S/C15H22N7O7P/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H2,16,18,19)(H2,21,25,26,27)/t7-,8+,10+,11+,15+/m0/s1
194
195>  <InChIKey>
196BIVNOVXAWQKFMF-JVEUSOJLSA-N
197
198>  <SMILES>
199c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(NC(=O)[C@@H]4CCCN4)O)O)O)N
200
201$$$$
202