11TXI_TX5_A_500
2  RCSB PDB12061704093D
3Coordinates from PDB:1TXI:A:500 Model:1 without hydrogens
4 29 31  0  0  0  0            999 V2000
5   17.0870   17.9600   34.6980   O 0  0  0  0  0  0  0  0  0  0  0  0
6   14.1330   17.8080   35.7190   C 0  0  0  0  0  0  0  0  0  0  0  0
7   14.8660   16.7110   34.7990   C 0  0  0  0  0  0  0  0  0  0  0  0
8   16.0250   17.3990   33.8640   C 0  0  0  0  0  0  0  0  0  0  0  0
9   15.3130   18.5410   32.9710   C 0  0  0  0  0  0  0  0  0  0  0  0
10   14.8270   19.6400   33.9420   C 0  0  0  0  0  0  0  0  0  0  0  0
11   14.5960   20.9540   33.6830   C 0  0  0  0  0  0  0  0  0  0  0  0
12   13.8660   22.0810   34.3810   C 0  0  0  0  0  0  0  0  0  0  0  0
13   13.8090   23.2750   33.9090   C 0  0  0  0  0  0  0  0  0  0  0  0
14   14.4400   23.8450   32.5700   C 0  0  0  0  0  0  0  0  0  0  0  0
15   13.5730   18.9000   34.7170   C 0  0  0  0  0  0  0  0  0  0  0  0
16   13.4400   24.6740   31.6600   C 0  0  0  0  0  0  0  0  0  0  0  0
17   12.5550   25.6900   32.4860   C 0  0  0  0  0  0  0  0  0  0  0  0
18   11.8590   25.0900   33.7810   C 0  0  0  0  0  0  0  0  0  0  0  0
19   13.0590   24.2270   34.7210   C 0  0  0  0  0  0  0  0  0  0  0  0
20   13.0510   24.7010   36.1760   C 0  0  0  0  0  0  0  0  0  0  0  0
21   11.6480   25.3010   36.3810   C 0  0  0  0  0  0  0  0  0  0  0  0
22   11.3280   26.0290   35.0380   C 0  0  0  0  0  0  0  0  0  0  0  0
23   10.8030   23.9310   33.3640   C 0  0  0  0  0  0  0  0  0  0  0  0
24    9.7220   26.3990   34.8390   C 0  0  0  0  0  0  0  0  0  0  0  0
25    9.5710   27.8050   35.5080   C 0  0  0  0  0  0  0  0  0  0  0  0
26    8.6300   25.4750   35.5930   C 0  0  0  0  0  0  0  0  0  0  0  0
27   13.1110   17.0740   36.4850   O 0  0  0  0  0  0  0  0  0  0  0  0
28    7.2520   25.5230   35.0990   C 0  0  0  0  0  0  0  0  0  0  0  0
29    6.1750   25.6020   34.7380   C 0  0  0  0  0  0  0  0  0  0  0  0
30    4.8150   25.7700   34.3170   C 0  0  0  0  0  0  0  0  0  0  0  0
31    3.9170   24.5790   34.7400   C 0  0  0  0  0  0  0  0  0  0  0  0
32    4.7810   25.9540   32.7950   C 0  0  0  0  0  0  0  0  0  0  0  0
33    4.4020   26.9470   34.9810   O 0  0  0  0  0  0  0  0  0  0  0  0
34  1  4  1  0  0  0  0
35  2  3  1  0  0  0  0
36  2 11  1  0  0  0  0
37  2 23  1  0  0  0  0
38  3  4  1  0  0  0  0
39  4  5  1  0  0  0  0
40  5  6  1  0  0  0  0
41  6  7  2  0  0  0  0
42  6 11  1  0  0  0  0
43  7  8  1  0  0  0  0
44  8  9  2  0  0  0  0
45  9 10  1  0  0  0  0
46  9 15  1  0  0  0  0
47 10 12  1  0  0  0  0
48 12 13  1  0  0  0  0
49 13 14  1  0  0  0  0
50 14 15  1  0  0  0  0
51 14 18  1  0  0  0  0
52 14 19  1  0  0  0  0
53 15 16  1  0  0  0  0
54 16 17  1  0  0  0  0
55 17 18  1  0  0  0  0
56 18 20  1  0  0  0  0
57 20 21  1  0  0  0  0
58 20 22  1  0  0  0  0
59 22 24  1  0  0  0  0
60 24 25  3  0  0  0  0
61 25 26  1  0  0  0  0
62 26 27  1  0  0  0  0
63 26 28  1  0  0  0  0
64 26 29  1  0  0  0  0
65A    1
66O2
67A    2
68C1
69A    3
70C2
71A    4
72C3
73A    5
74C4
75A    6
76C5
77A    7
78C6
79A    8
80C7
81A    9
82C8
83A   10
84C9
85A   11
86C10
87A   12
88C11
89A   13
90C12
91A   14
92C13
93A   15
94C14
95A   16
96C15
97A   17
98C16
99A   18
100C17
101A   19
102C18
103A   20
104C20
105A   21
106C21
107A   22
108C22
109A   23
110O1
111A   24
112C23
113A   25
114C24
115A   26
116C25
117A   27
118C27
119A   28
120C26
121A   29
122O3
123M  END
124>  <InstanceId>
1251TXI_TX5_A_500
126
127>  <ChemCompId>
128TX5
129
130>  <PdbId>
1311TXI
132
133>  <ChainId>
134A
135
136>  <ResidueNumber>
137500
138
139>  <InsertionCode>
140
141
142>  <Model>
1431
144
145>  <AltIds>
146
147
148>  <MissingHeavyAtoms>
1491
150
151>  <ObservedFormula>
152C26 O3
153
154>  <Name>
155(1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6-METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDENE)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL
156
157>  <SystematicName>
158(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methyl-hept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
159
160>  <Synonyms>
16119-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522
162
163>  <Type>
164NON-POLYMER
165
166>  <Formula>
167C27 H40 O3
168
169>  <MolecularWeight>
170412.605
171
172>  <ModifiedDate>
1732011-06-04
174
175>  <Parent>
176
177
178>  <OneLetterCode>
179
180
181>  <SubcomponentList>
182
183
184>  <AmbiguousFlag>
185N
186
187>  <InChI>
188InChI=1S/C27H40O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,7-9,12-13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24?,25+,27-/m1/s1
189
190>  <InChIKey>
191BUDPDEVHCQIFNU-QWVHEKJESA-N
192
193>  <SMILES>
194C[C@H](CC#CC(C)(C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
195
196$$$$
197