12HB8_MVD_A_1001
2  RCSB PDB12061705463D
3Coordinates from PDB:2HB8:A:1001 Model:1 without hydrogens
4 31 33  0  0  0  0            999 V2000
5   16.9190   17.6550   34.6570   O 0  0  0  0  0  0  0  0  0  0  0  0
6    4.4660   26.4980   34.7560   O 0  0  0  0  0  0  0  0  0  0  0  0
7   14.0880   17.5490   35.6650   C 0  0  0  0  0  0  0  0  0  0  0  0
8   14.8130   16.3910   34.8410   C 0  0  0  0  0  0  0  0  0  0  0  0
9   15.9050   17.0330   33.8440   C 0  0  0  0  0  0  0  0  0  0  0  0
10   15.2860   18.1480   32.8920   C 0  0  0  0  0  0  0  0  0  0  0  0
11   14.5390   19.2710   33.6540   C 0  0  0  0  0  0  0  0  0  0  0  0
12   14.7450   20.6550   33.4580   C 0  0  0  0  0  0  0  0  0  0  0  0
13   14.1180   21.8440   34.0940   C 0  0  0  0  0  0  0  0  0  0  0  0
14   13.8590   23.0110   33.5810   C 0  0  0  0  0  0  0  0  0  0  0  0
15   14.1860   23.4420   32.0530   C 0  0  0  0  0  0  0  0  0  0  0  0
16   13.4910   18.6730   34.7070   C 0  0  0  0  0  0  0  0  0  0  0  0
17   12.8560   23.9520   31.2420   C 0  0  0  0  0  0  0  0  0  0  0  0
18   11.9740   24.9600   32.1560   C 0  0  0  0  0  0  0  0  0  0  0  0
19   11.7020   24.5140   33.7550   C 0  0  0  0  0  0  0  0  0  0  0  0
20   13.1790   24.1360   34.3900   C 0  0  0  0  0  0  0  0  0  0  0  0
21   12.7490   23.8780   36.0030   C 0  0  0  0  0  0  0  0  0  0  0  0
22   11.5110   24.8550   36.1780   C 0  0  0  0  0  0  0  0  0  0  0  0
23   11.3580   25.5850   34.8010   C 0  0  0  0  0  0  0  0  0  0  0  0
24   10.6620   23.1600   33.5450   C 0  0  0  0  0  0  0  0  0  0  0  0
25   12.1480   19.0770   34.7790   C 0  0  0  0  0  0  0  0  0  0  0  0
26    9.8670   26.2180   34.4900   C 0  0  0  0  0  0  0  0  0  0  0  0
27    9.8800   27.6270   35.2670   C 0  0  0  0  0  0  0  0  0  0  0  0
28    8.5740   25.5530   35.1110   C 0  0  0  0  0  0  0  0  0  0  0  0
29    7.3410   25.7800   34.2310   C 0  0  0  0  0  0  0  0  0  0  0  0
30    6.2160   24.8880   34.3480   C 0  0  0  0  0  0  0  0  0  0  0  0
31    4.8070   25.3350   34.0380   C 0  0  0  0  0  0  0  0  0  0  0  0
32    4.6780   25.5710   32.5500   C 0  0  0  0  0  0  0  0  0  0  0  0
33    3.7830   24.2170   34.4490   C 0  0  0  0  0  0  0  0  0  0  0  0
34   13.0450   16.9520   36.5030   O 0  0  0  0  0  0  0  0  0  0  0  0
35   13.7890   15.5280   33.9860   C 0  0  0  0  0  0  0  0  0  0  0  0
36  1  5  1  0  0  0  0
37  2 27  1  0  0  0  0
38  3  4  1  0  0  0  0
39  3 12  1  0  0  0  0
40  3 30  1  0  0  0  0
41  4  5  1  0  0  0  0
42  4 31  1  0  0  0  0
43  5  6  1  0  0  0  0
44  6  7  1  0  0  0  0
45  7  8  2  0  0  0  0
46  7 12  1  0  0  0  0
47  8  9  1  0  0  0  0
48  9 10  2  0  0  0  0
49 10 11  1  0  0  0  0
50 10 16  1  0  0  0  0
51 11 13  1  0  0  0  0
52 12 21  2  0  0  0  0
53 13 14  1  0  0  0  0
54 14 15  1  0  0  0  0
55 15 16  1  0  0  0  0
56 15 19  1  0  0  0  0
57 15 20  1  0  0  0  0
58 16 17  1  0  0  0  0
59 17 18  1  0  0  0  0
60 18 19  1  0  0  0  0
61 19 22  1  0  0  0  0
62 22 23  1  0  0  0  0
63 22 24  1  0  0  0  0
64 24 25  1  0  0  0  0
65 25 26  1  0  0  0  0
66 26 27  1  0  0  0  0
67 27 28  1  0  0  0  0
68 27 29  1  0  0  0  0
69A    1
70O3
71A    2
72O25
73A    3
74C1
75A    4
76C2
77A    5
78C3
79A    6
80C4
81A    7
82C5
83A    8
84C6
85A    9
86C7
87A   10
88C8
89A   11
90C9
91A   12
92C10
93A   13
94C11
95A   14
96C12
97A   15
98C13
99A   16
100C14
101A   17
102C15
103A   18
104C16
105A   19
106C17
107A   20
108C18
109A   21
110C19
111A   22
112C20
113A   23
114C21
115A   24
116C22
117A   25
118C23
119A   26
120C24
121A   27
122C25
123A   28
124C26
125A   29
126C27
127A   30
128O1
129A   31
130C28
131M  END
132>  <InstanceId>
1332HB8_MVD_A_1001
134
135>  <ChemCompId>
136MVD
137
138>  <PdbId>
1392HB8
140
141>  <ChainId>
142A
143
144>  <ResidueNumber>
1451001
146
147>  <InsertionCode>
148
149
150>  <Model>
1511
152
153>  <AltIds>
154
155
156>  <MissingHeavyAtoms>
15731
158
159>  <ObservedFormula>
160C28 O3
161
162>  <Name>
1632ALPHA-METHYL-1ALPHA,25-DIHYDROXY-VITAMIN D3
164
165>  <SystematicName>
166(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidene-cyclohexane-1,3-diol
167
168>  <Synonyms>
1699,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-METHYL-,(1A,2A,3B,5Z,7E)
170
171>  <Type>
172NON-POLYMER
173
174>  <Formula>
175C28 H46 O3
176
177>  <MolecularWeight>
178430.663
179
180>  <ModifiedDate>
1812011-06-04
182
183>  <Parent>
184
185
186>  <OneLetterCode>
187
188
189>  <SubcomponentList>
190
191
192>  <AmbiguousFlag>
193N
194
195>  <InChI>
196InChI=1S/C28H46O3/c1-18(9-7-15-27(4,5)31)23-13-14-24-21(10-8-16-28(23,24)6)11-12-22-17-25(29)20(3)26(30)19(22)2/h11-12,18,20,23-26,29-31H,2,7-10,13-17H2,1,3-6H3/b21-11+,22-12-/t18-,20+,23-,24+,25-,26-,28-/m1/s1
197
198>  <InChIKey>
199PSWKLSOBPNHZSY-GEMNOXHFSA-N
200
201>  <SMILES>
202C[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O
203
204$$$$
205