11W1G_4PT_A_1550
2  RCSB PDB12061704283D
3Coordinates from PDB:1W1G:A:1550 Model:1 without hydrogens
4 33 33  0  0  0  0            999 V2000
5   11.5310   38.4930    0.4950   O 0  0  0  0  0  0  0  0  0  0  0  0
6   10.6780   37.4030    0.0720   C 0  0  0  0  0  0  0  0  0  0  0  0
7    9.6760   37.1030    1.1870   C 0  0  0  0  0  0  0  0  0  0  0  0
8    8.9630   35.9040    0.9030   O 0  0  0  0  0  0  0  0  0  0  0  0
9   10.3790   36.8950    2.5410   C 0  0  0  0  0  0  0  0  0  0  0  0
10    9.3870   36.7360    3.5720   O 0  0  0  0  0  0  0  0  0  0  0  0
11    9.6300   37.4190    4.9690   P 0  0  0  0  0  0  0  0  0  0  0  0
12    8.3200   37.0290    5.8360   O 0  0  0  0  0  0  0  0  0  0  0  0
13    9.8570   38.8910    4.8680   O 0  0  0  0  0  0  0  0  0  0  0  0
14   10.9320   36.7720    5.5690   O 0  0  0  0  0  0  0  0  0  0  0  0
15   10.8780   35.3570    5.8410   C 0  0  0  0  0  0  0  0  0  0  0  0
16   10.5370   35.0660    7.3250   C 0  0  0  0  0  0  0  0  0  0  0  0
17   11.5220   35.6490    8.1940   O 0  0  0  0  0  0  0  0  0  0  0  0
18   10.5860   33.5280    7.5490   C 0  0  0  0  0  0  0  0  0  0  0  0
19   10.3290   33.2360    8.9320   O 0  0  0  0  0  0  0  0  0  0  0  0
20    8.9990   32.3560    9.1710   P 0  0  0  0  0  0  0  0  0  0  0  0
21    7.7630   33.1270    8.6190   O 0  0  0  0  0  0  0  0  0  0  0  0
22    8.9080   32.3040   10.7820   O 0  0  0  0  0  0  0  0  0  0  0  0
23    9.0770   31.0100    8.4850   O 0  0  0  0  0  0  0  0  0  0  0  0
24   11.9580   32.9330    7.2070   C 0  0  0  0  0  0  0  0  0  0  0  0
25   11.9070   31.5000    7.2650   O 0  0  0  0  0  0  0  0  0  0  0  0
26   12.4650   30.7320    8.6070   P 0  0  0  0  0  0  0  0  0  0  0  0
27   11.1270   29.9890    9.0330   O 0  0  0  0  0  0  0  0  0  0  0  0
28   13.5520   29.7770    8.0170   O 0  0  0  0  0  0  0  0  0  0  0  0
29   13.1510   31.6880    9.5730   O 0  0  0  0  0  0  0  0  0  0  0  0
30   12.3740   33.3010    5.7530   C 0  0  0  0  0  0  0  0  0  0  0  0
31   13.7360   32.9650    5.6540   O 0  0  0  0  0  0  0  0  0  0  0  0
32   14.1580   31.5880    4.8630   P 0  0  0  0  0  0  0  0  0  0  0  0
33   14.9470   30.7790    5.9970   O 0  0  0  0  0  0  0  0  0  0  0  0
34   15.3040   31.9520    3.8620   O 0  0  0  0  0  0  0  0  0  0  0  0
35   12.9410   30.8620    4.3870   O 0  0  0  0  0  0  0  0  0  0  0  0
36   12.2340   34.7920    5.4920   C 0  0  0  0  0  0  0  0  0  0  0  0
37   12.4830   35.0130    4.0900   O 0  0  0  0  0  0  0  0  0  0  0  0
38  1  2  1  0  0  0  0
39  2  3  1  0  0  0  0
40  3  4  1  0  0  0  0
41  3  5  1  0  0  0  0
42  5  6  1  0  0  0  0
43  6  7  1  0  0  0  0
44  7  8  1  0  0  0  0
45  7  9  2  0  0  0  0
46  7 10  1  0  0  0  0
47 10 11  1  0  0  0  0
48 11 12  1  0  0  0  0
49 11 32  1  0  0  0  0
50 12 13  1  0  0  0  0
51 12 14  1  0  0  0  0
52 14 15  1  0  0  0  0
53 14 20  1  0  0  0  0
54 15 16  1  0  0  0  0
55 16 17  1  0  0  0  0
56 16 18  1  0  0  0  0
57 16 19  2  0  0  0  0
58 20 21  1  0  0  0  0
59 20 26  1  0  0  0  0
60 21 22  1  0  0  0  0
61 22 23  1  0  0  0  0
62 22 24  1  0  0  0  0
63 22 25  2  0  0  0  0
64 26 27  1  0  0  0  0
65 26 32  1  0  0  0  0
66 27 28  1  0  0  0  0
67 28 29  1  0  0  0  0
68 28 30  1  0  0  0  0
69 28 31  2  0  0  0  0
70 32 33  1  0  0  0  0
71A    1
72O0F
73A    2
74C0E
75A    3
76C0C
77A    4
78O0D
79A    5
80C0B
81A    6
82OP1
83A    7
84P1
85A    8
86OP3
87A    9
88OP2
89A   10
90O1
91A   11
92C1
93A   12
94C2
95A   13
96O2
97A   14
98C3
99A   15
100O3
101A   16
102P3
103A   17
104O11
105A   18
106O10
107A   19
108O12
109A   20
110C4
111A   21
112O4
113A   22
114P4
115A   23
116OP5
117A   24
118OP6
119A   25
120OP4
121A   26
122C5
123A   27
124O5
125A   28
126P5
127A   29
128OP8
129A   30
130OP7
131A   31
132OP9
133A   32
134C6
135A   33
136O6
137M  END
138>  <InstanceId>
1391W1G_4PT_A_1550
140
141>  <ChemCompId>
1424PT
143
144>  <PdbId>
1451W1G
146
147>  <ChainId>
148A
149
150>  <ResidueNumber>
1511550
152
153>  <InsertionCode>
154
155
156>  <Model>
1571
158
159>  <AltIds>
160
161
162>  <MissingHeavyAtoms>
16310
164
165>  <ObservedFormula>
166C9 O20 P4
167
168>  <Name>
169(2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXYBUTOXY)PROPYL BUTYRATE
170
171>  <SystematicName>
172[(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxy-cyclohexyl]oxy-hydroxy-phosphoryl]oxy-2-[(1S)-1-hydroxybutoxy]propyl] butanoate
173
174>  <Synonyms>
175DIC4-PHOSPHATIDYLINOSITOL(3,4,5)TRISPHOSPHATE
176
177>  <Type>
178NON-POLYMER
179
180>  <Formula>
181C17 H36 O22 P4
182
183>  <MolecularWeight>
184716.35
185
186>  <ModifiedDate>
1872011-06-04
188
189>  <Parent>
190
191
192>  <OneLetterCode>
193
194
195>  <SubcomponentList>
196
197
198>  <AmbiguousFlag>
199N
200
201>  <InChI>
202InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11?,12+,13+,14-,15+,16-,17-/m1/s1
203
204>  <InChIKey>
205JPQZDANYJXWKKH-UASGXTILSA-N
206
207>  <SMILES>
208CCC[C@@H](O)O[C@H](COC(=O)CCC)CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
209
210$$$$
211