data_MOF
# 
_chem_comp.id                                    MOF 
_chem_comp.name                                  "MOMETASONE FUROATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H30 Cl2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        521.429 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MOF 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1SR7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MOF O35  O35  O  0 1 N N N -5.129 -11.227 30.409 1.673  0.716  -7.318 O35  MOF 1  
MOF C34  C34  C  0 1 N N N -4.681 -10.347 29.700 1.081  0.629  -6.258 C34  MOF 2  
MOF C33  C33  C  0 1 N N N -5.614 -9.325  29.161 0.811  1.827  -5.445 C33  MOF 3  
MOF C32  C32  C  0 1 N N N -3.283 -10.392 29.226 0.619  -0.675 -5.760 C32  MOF 4  
MOF C29  C29  C  0 1 N N N -2.747 -9.511  28.295 -0.063 -0.760 -4.627 C29  MOF 5  
MOF C26  C26  C  0 1 N N N -1.269 -9.632  27.869 -0.504 -2.126 -4.135 C26  MOF 6  
MOF C24  C24  C  0 1 N N S -3.570 -8.337  27.782 -0.428 0.436  -3.800 C24  MOF 7  
MOF C30  C30  C  0 1 N N N -5.032 -8.343  28.208 0.122  1.719  -4.321 C30  MOF 8  
MOF C31  C31  C  0 1 N N N -2.975 -7.052  28.398 -1.954 0.551  -3.789 C31  MOF 9  
MOF C19  C19  C  0 1 N N R -3.452 -8.404  26.229 -0.005 0.217  -2.345 C19  MOF 10 
MOF CL25 CL25 CL 0 0 N N N -4.159 -10.012 25.664 1.792  0.113  -2.259 CL25 MOF 11 
MOF C15  C15  C  0 1 N N S -4.333 -7.381  25.468 -0.461 1.405  -1.503 C15  MOF 12 
MOF O21  O21  O  0 1 N N N -4.313 -6.040  25.870 -1.865 1.596  -1.688 O21  MOF 13 
MOF C14  C14  C  0 1 N N S -1.972 -8.370  25.753 -0.594 -1.112 -1.848 C14  MOF 14 
MOF C20  C20  C  0 1 N N N -1.247 -9.583  26.319 -0.052 -2.277 -2.678 C20  MOF 15 
MOF C6   C6   C  0 1 N N S -1.926 -8.310  24.233 -0.182 -1.277 -0.396 C6   MOF 16 
MOF C9   C9   C  0 1 N N N -0.610 -8.417  23.400 -0.733 -2.516 0.316  C9   MOF 17 
MOF C3   C3   C  0 1 N N R -1.036 -8.081  22.022 -0.643 -2.123 1.816  C3   MOF 18 
MOF C10  C10  C  0 1 N N N -0.363 -9.041  21.037 0.656  -2.657 2.422  C10  MOF 19 
MOF C2   C2   C  0 1 N N S -2.854 -7.333  23.493 -0.836 -0.128 0.416  C2   MOF 20 
MOF C7   C7   C  0 1 N N N -4.328 -7.486  23.995 -0.179 1.184  -0.009 C7   MOF 21 
MOF C8   C8   C  0 1 N N N -2.376 -5.892  23.848 -2.322 -0.106 0.052  C8   MOF 22 
MOF C1   C1   C  0 1 N N R -2.509 -7.658  22.024 -0.655 -0.574 1.864  C1   MOF 23 
MOF C5   C5   C  0 1 N N N -2.993 -6.650  21.102 -1.824 -0.122 2.701  C5   MOF 24 
MOF O13  O13  O  0 1 N N N -2.138 -6.003  20.466 -2.744 -0.875 2.910  O13  MOF 25 
MOF C12  C12  C  0 1 N N N -4.414 -6.356  21.048 -1.844 1.270  3.276  C12  MOF 26 
MOF CL18 CL18 CL 0 0 N N N -4.763 -5.458  19.610 -3.287 1.460  4.341  CL18 MOF 27 
MOF O4   O4   O  0 1 N N N -3.247 -8.929  21.858 0.585  -0.044 2.403  O4   MOF 28 
MOF C11  C11  C  0 1 N N N -3.464 -9.339  20.561 0.895  -0.241 3.701  C11  MOF 29 
MOF O17  O17  O  0 1 N N N -3.235 -8.695  19.544 0.095  -0.778 4.443  O17  MOF 30 
MOF C16  C16  C  0 1 Y N N -3.860 -10.748 20.612 2.195  0.192  4.216  C16  MOF 31 
MOF C22  C22  C  0 1 Y N N -3.955 -11.415 21.738 2.633  0.060  5.504  C22  MOF 32 
MOF C27  C27  C  0 1 Y N N -4.342 -12.732 21.417 3.926  0.605  5.548  C27  MOF 33 
MOF C28  C28  C  0 1 Y N N -4.407 -12.795 20.021 4.213  1.049  4.304  C28  MOF 34 
MOF O23  O23  O  0 1 Y N N -4.113 -11.551 19.479 3.169  0.798  3.505  O23  MOF 35 
MOF H33  H33  H  0 1 N N N -6.677 -9.296  29.451 1.175  2.792  -5.767 H33  MOF 36 
MOF H32  H32  H  0 1 N N N -2.576 -11.151 29.600 0.838  -1.571 -6.322 H32  MOF 37 
MOF H261 1H26 H  0 0 N N N -0.610 -8.867  28.343 -0.044 -2.903 -4.745 H261 MOF 38 
MOF H262 2H26 H  0 0 N N N -0.762 -10.532 28.288 -1.589 -2.205 -4.193 H262 MOF 39 
MOF H30  H30  H  0 1 N N N -5.717 -7.582  27.797 -0.052 2.616  -3.746 H30  MOF 40 
MOF H311 1H31 H  0 0 N N N -3.577 -6.192  28.022 -2.240 1.565  -3.509 H311 MOF 41 
MOF H312 2H31 H  0 0 N N N -2.916 -7.089  29.510 -2.342 0.324  -4.781 H312 MOF 42 
MOF H313 3H31 H  0 0 N N N -1.883 -6.938  28.199 -2.366 -0.154 -3.067 H313 MOF 43 
MOF H15  H15  H  0 1 N N N -5.314 -7.760  25.835 0.065  2.299  -1.836 H15  MOF 44 
MOF H21  H21  H  0 1 N N N -4.853 -5.412  25.403 -2.118 2.353  -1.143 H21  MOF 45 
MOF H14  H14  H  0 1 N N N -1.451 -7.458  26.128 -1.681 -1.083 -1.921 H14  MOF 46 
MOF H201 1H20 H  0 0 N N N -0.202 -9.638  25.933 1.036  -2.277 -2.635 H201 MOF 47 
MOF H202 2H20 H  0 0 N N N -1.651 -10.527 25.884 -0.431 -3.216 -2.276 H202 MOF 48 
MOF H6   H6   H  0 1 N N N -2.336 -9.346  24.264 0.903  -1.238 -0.304 H6   MOF 49 
MOF H91  1H9  H  0 1 N N N 0.230  -7.794  23.786 -0.114 -3.389 0.109  H91  MOF 50 
MOF H92  2H9  H  0 1 N N N -0.085 -9.396  23.493 -1.768 -2.699 0.027  H92  MOF 51 
MOF H3   H3   H  0 1 N N N -0.656 -7.143  21.553 -1.500 -2.520 2.360  H3   MOF 52 
MOF H101 1H10 H  0 0 N N N -0.683 -8.788  19.999 0.742  -3.723 2.213  H101 MOF 53 
MOF H102 2H10 H  0 0 N N N 0.746  -9.049  21.146 1.504  -2.131 1.984  H102 MOF 54 
MOF H103 3H10 H  0 0 N N N -0.555 -10.109 21.290 0.647  -2.497 3.500  H103 MOF 55 
MOF H71  1H7  H  0 1 N N N -4.809 -8.423  23.630 0.893  1.081  0.155  H71  MOF 56 
MOF H72  2H7  H  0 1 N N N -5.022 -6.760  23.511 -0.565 2.023  0.569  H72  MOF 57 
MOF H81  1H8  H  0 1 N N N -3.049 -5.183  23.311 -2.430 -0.084 -1.032 H81  MOF 58 
MOF H82  2H8  H  0 1 N N N -2.328 -5.704  24.946 -2.806 -1.000 0.447  H82  MOF 59 
MOF H83  3H8  H  0 1 N N N -1.296 -5.722  23.627 -2.789 0.779  0.482  H83  MOF 60 
MOF H121 1H12 H  0 0 N N N -5.038 -7.276  21.132 -0.938 1.435  3.859  H121 MOF 61 
MOF H122 2H12 H  0 0 N N N -4.772 -5.835  21.967 -1.892 1.997  2.466  H122 MOF 62 
MOF H22  H22  H  0 1 N N N -3.755 -10.970 22.727 2.092  -0.383 6.327  H22  MOF 63 
MOF H27  H27  H  0 1 N N N -4.553 -13.553 22.121 4.568  0.663  6.414  H27  MOF 64 
MOF H28  H28  H  0 1 N N N -4.654 -13.694 19.433 5.134  1.526  4.004  H28  MOF 65 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
MOF O35 C34  DOUB N N 1  
MOF C34 C33  SING N N 2  
MOF C34 C32  SING N N 3  
MOF C33 C30  DOUB N N 4  
MOF C33 H33  SING N N 5  
MOF C32 C29  DOUB N N 6  
MOF C32 H32  SING N N 7  
MOF C29 C26  SING N N 8  
MOF C29 C24  SING N N 9  
MOF C26 C20  SING N N 10 
MOF C26 H261 SING N N 11 
MOF C26 H262 SING N N 12 
MOF C24 C30  SING N N 13 
MOF C24 C31  SING N N 14 
MOF C24 C19  SING N N 15 
MOF C30 H30  SING N N 16 
MOF C31 H311 SING N N 17 
MOF C31 H312 SING N N 18 
MOF C31 H313 SING N N 19 
MOF C19 CL25 SING N N 20 
MOF C19 C15  SING N N 21 
MOF C19 C14  SING N N 22 
MOF C15 O21  SING N N 23 
MOF C15 C7   SING N N 24 
MOF C15 H15  SING N N 25 
MOF O21 H21  SING N N 26 
MOF C14 C20  SING N N 27 
MOF C14 C6   SING N N 28 
MOF C14 H14  SING N N 29 
MOF C20 H201 SING N N 30 
MOF C20 H202 SING N N 31 
MOF C6  C9   SING N N 32 
MOF C6  C2   SING N N 33 
MOF C6  H6   SING N N 34 
MOF C9  C3   SING N N 35 
MOF C9  H91  SING N N 36 
MOF C9  H92  SING N N 37 
MOF C3  C10  SING N N 38 
MOF C3  C1   SING N N 39 
MOF C3  H3   SING N N 40 
MOF C10 H101 SING N N 41 
MOF C10 H102 SING N N 42 
MOF C10 H103 SING N N 43 
MOF C2  C7   SING N N 44 
MOF C2  C8   SING N N 45 
MOF C2  C1   SING N N 46 
MOF C7  H71  SING N N 47 
MOF C7  H72  SING N N 48 
MOF C8  H81  SING N N 49 
MOF C8  H82  SING N N 50 
MOF C8  H83  SING N N 51 
MOF C1  C5   SING N N 52 
MOF C1  O4   SING N N 53 
MOF C5  O13  DOUB N N 54 
MOF C5  C12  SING N N 55 
MOF C12 CL18 SING N N 56 
MOF C12 H121 SING N N 57 
MOF C12 H122 SING N N 58 
MOF O4  C11  SING N N 59 
MOF C11 O17  DOUB N N 60 
MOF C11 C16  SING N N 61 
MOF C16 C22  DOUB Y N 62 
MOF C16 O23  SING Y N 63 
MOF C22 C27  SING Y N 64 
MOF C22 H22  SING N N 65 
MOF C27 C28  DOUB Y N 66 
MOF C27 H27  SING N N 67 
MOF C28 O23  SING Y N 68 
MOF C28 H28  SING N N 69 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
MOF SMILES           ACDLabs              10.04 ClCC(=O)C5(OC(=O)c1occc1)C4(C)CC(O)C3(Cl)C2(C=CC(=O)C=C2CCC3C4CC5C)C 
MOF InChI            InChI                1.02b 
InChI=1/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 
MOF InChIKey         InChI                1.02b WOFMFGQZHJDGCX-ZULDAHANBU 
MOF SMILES_CANONICAL CACTVS               3.341 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)CCl 
MOF SMILES           CACTVS               3.341 C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(Cl)[CH](O)C[C]2(C)[C]1(OC(=O)c5occc5)C(=O)CCl 
MOF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 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 
MOF SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
MOF "SYSTEMATIC NAME" ACDLabs              10.04 "(9beta,10alpha,11alpha,14beta,16alpha,17alpha)-9,21-dichloro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl furan-2-carboxylate"                                                 
MOF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(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" 
# 
