1SR7_MOF_A_301
  RCSB PDB12061704013D
Coordinates from PDB:1SR7:A:301 Model:1 without hydrogens
 35 39  0  0  0  0            999 V2000
   -5.1290  -11.2270   30.4090   O 0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810  -10.3470   29.7000   C 0  0  0  0  0  0  0  0  0  0  0  0
   -5.6140   -9.3250   29.1610   C 0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830  -10.3920   29.2260   C 0  0  0  0  0  0  0  0  0  0  0  0
   -2.7470   -9.5110   28.2950   C 0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -9.6320   27.8690   C 0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -8.3370   27.7820   C 0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -8.3430   28.2080   C 0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -7.0520   28.3980   C 0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -8.4040   26.2290   C 0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590  -10.0120   25.6640  Cl 0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330   -7.3810   25.4680   C 0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130   -6.0400   25.8700   O 0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -8.3700   25.7530   C 0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -9.5830   26.3190   C 0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -8.3100   24.2330   C 0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100   -8.4170   23.4000   C 0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -8.0810   22.0220   C 0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -9.0410   21.0370   C 0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -7.3330   23.4930   C 0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280   -7.4860   23.9950   C 0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -5.8920   23.8480   C 0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -7.6580   22.0240   C 0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -6.6500   21.1020   C 0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -6.0030   20.4660   O 0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -6.3560   21.0480   C 0  0  0  0  0  0  0  0  0  0  0  0
   -4.7630   -5.4580   19.6100  Cl 0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -8.9290   21.8580   O 0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -9.3390   20.5610   C 0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350   -8.6950   19.5440   O 0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600  -10.7480   20.6120   C 0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550  -11.4150   21.7380   C 0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420  -12.7320   21.4170   C 0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070  -12.7950   20.0210   C 0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130  -11.5510   19.4790   O 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
A    1
O35
A    2
C34
A    3
C33
A    4
C32
A    5
C29
A    6
C26
A    7
C24
A    8
C30
A    9
C31
A   10
C19
A   11
CL25
A   12
C15
A   13
O21
A   14
C14
A   15
C20
A   16
C6
A   17
C9
A   18
C3
A   19
C10
A   20
C2
A   21
C7
A   22
C8
A   23
C1
A   24
C5
A   25
O13
A   26
C12
A   27
CL18
A   28
O4
A   29
C11
A   30
O17
A   31
C16
A   32
C22
A   33
C27
A   34
C28
A   35
O23
M  END
>  <InstanceId>
1SR7_MOF_A_301

>  <ChemCompId>
MOF

>  <PdbId>
1SR7

>  <ChainId>
A

>  <ResidueNumber>
301

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C27 O6 Cl2

>  <Name>
MOMETASONE FUROATE

>  <SystematicName>
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroethanoyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

>  <Synonyms>


>  <Type>
NON-POLYMER

>  <Formula>
C27 H30 Cl2 O6

>  <MolecularWeight>
521.429

>  <ModifiedDate>
2011-06-04

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <InChI>
InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1

>  <InChIKey>
WOFMFGQZHJDGCX-ZULDAHANSA-N

>  <SMILES>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C

$$$$
