1TXI_TX5_A_500
  RCSB PDB12061704093D
Coordinates from PDB:1TXI:A:500 Model:1 without hydrogens
 29 31  0  0  0  0            999 V2000
   17.0870   17.9600   34.6980   O 0  0  0  0  0  0  0  0  0  0  0  0
   14.1330   17.8080   35.7190   C 0  0  0  0  0  0  0  0  0  0  0  0
   14.8660   16.7110   34.7990   C 0  0  0  0  0  0  0  0  0  0  0  0
   16.0250   17.3990   33.8640   C 0  0  0  0  0  0  0  0  0  0  0  0
   15.3130   18.5410   32.9710   C 0  0  0  0  0  0  0  0  0  0  0  0
   14.8270   19.6400   33.9420   C 0  0  0  0  0  0  0  0  0  0  0  0
   14.5960   20.9540   33.6830   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.8660   22.0810   34.3810   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.8090   23.2750   33.9090   C 0  0  0  0  0  0  0  0  0  0  0  0
   14.4400   23.8450   32.5700   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.5730   18.9000   34.7170   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.4400   24.6740   31.6600   C 0  0  0  0  0  0  0  0  0  0  0  0
   12.5550   25.6900   32.4860   C 0  0  0  0  0  0  0  0  0  0  0  0
   11.8590   25.0900   33.7810   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.0590   24.2270   34.7210   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.0510   24.7010   36.1760   C 0  0  0  0  0  0  0  0  0  0  0  0
   11.6480   25.3010   36.3810   C 0  0  0  0  0  0  0  0  0  0  0  0
   11.3280   26.0290   35.0380   C 0  0  0  0  0  0  0  0  0  0  0  0
   10.8030   23.9310   33.3640   C 0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   26.3990   34.8390   C 0  0  0  0  0  0  0  0  0  0  0  0
    9.5710   27.8050   35.5080   C 0  0  0  0  0  0  0  0  0  0  0  0
    8.6300   25.4750   35.5930   C 0  0  0  0  0  0  0  0  0  0  0  0
   13.1110   17.0740   36.4850   O 0  0  0  0  0  0  0  0  0  0  0  0
    7.2520   25.5230   35.0990   C 0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   25.6020   34.7380   C 0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   25.7700   34.3170   C 0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   24.5790   34.7400   C 0  0  0  0  0  0  0  0  0  0  0  0
    4.7810   25.9540   32.7950   C 0  0  0  0  0  0  0  0  0  0  0  0
    4.4020   26.9470   34.9810   O 0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
A    1
O2
A    2
C1
A    3
C2
A    4
C3
A    5
C4
A    6
C5
A    7
C6
A    8
C7
A    9
C8
A   10
C9
A   11
C10
A   12
C11
A   13
C12
A   14
C13
A   15
C14
A   16
C15
A   17
C16
A   18
C17
A   19
C18
A   20
C20
A   21
C21
A   22
C22
A   23
O1
A   24
C23
A   25
C24
A   26
C25
A   27
C27
A   28
C26
A   29
O3
M  END
>  <InstanceId>
1TXI_TX5_A_500

>  <ChemCompId>
TX5

>  <PdbId>
1TXI

>  <ChainId>
A

>  <ResidueNumber>
500

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
1

>  <ObservedFormula>
C26 O3

>  <Name>
(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

>  <SystematicName>
(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

>  <Synonyms>
19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3, TX522

>  <Type>
NON-POLYMER

>  <Formula>
C27 H40 O3

>  <MolecularWeight>
412.605

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=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

>  <InChIKey>
BUDPDEVHCQIFNU-QWVHEKJESA-N

>  <SMILES>
C[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

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