data_CFC
# 
_chem_comp.id                                    CFC 
_chem_comp.name                                  "1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 Fe N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        301.119 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CFC 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1A3L 
_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 
CFC C1   C1   C  0 1 N N N 33.980 -9.458  19.924 ? ? ? C1   CFC 1  
CFC C2   C2   C  0 1 N N R 33.468 -8.738  20.999 ? ? ? C2   CFC 2  
CFC C3   C3   C  0 1 N N R 32.084 -8.705  20.873 ? ? ? C3   CFC 3  
CFC C4   C4   C  0 1 N N S 31.740 -9.406  19.726 ? ? ? C4   CFC 4  
CFC C5   C5   C  0 1 N N S 32.911 -9.868  19.136 ? ? ? C5   CFC 5  
CFC C6   C6   C  0 1 N N N 33.702 -11.706 22.396 ? ? ? C6   CFC 6  
CFC C7   C7   C  0 1 N N S 32.463 -11.298 22.877 ? ? ? C7   CFC 7  
CFC C8   C8   C  0 1 N N S 31.486 -11.808 22.030 ? ? ? C8   CFC 8  
CFC C9   C9   C  0 1 N N R 32.121 -12.529 21.026 ? ? ? C9   CFC 9  
CFC C10  C10  C  0 1 N N R 33.491 -12.468 21.254 ? ? ? C10  CFC 10 
CFC O1   O1   O  0 1 N N N 35.436 -11.006 18.829 ? ? ? O1   CFC 11 
CFC O2   O2   O  0 1 N N N 34.981 -10.598 24.155 ? ? ? O2   CFC 12 
CFC C11  C11  C  0 1 N N N 35.360 -9.919  19.482 ? ? ? C11  CFC 13 
CFC O3   O3   O  0 1 N N N 35.989 -11.728 22.581 ? ? ? O3   CFC 14 
CFC FE   FE   FE 0 0 N N N 32.739 -10.609 21.006 ? ? ? FE   CFC 15 
CFC N1   N1   N  0 1 N N N 36.433 -9.286  19.895 ? ? ? N1   CFC 16 
CFC C12  C12  C  0 1 N N N 37.670 -9.992  19.518 ? ? ? C12  CFC 17 
CFC C13  C13  C  0 1 N N N 36.672 -8.049  20.650 ? ? ? C13  CFC 18 
CFC C14  C14  C  0 1 N N N 34.946 -11.327 23.067 ? ? ? C14  CFC 19 
CFC H2   H2   H  0 1 N N N 34.038 -7.917  21.493 ? ? ? H2   CFC 20 
CFC H3   H3   H  0 1 N N N 31.468 -7.859  21.257 ? ? ? H3   CFC 21 
CFC H4   H4   H  0 1 N N N 30.829 -9.163  19.130 ? ? ? H4   CFC 22 
CFC H5   H5   H  0 1 N N N 33.001 -10.017 18.034 ? ? ? H5   CFC 23 
CFC H7   H7   H  0 1 N N N 32.275 -11.115 23.960 ? ? ? H7   CFC 24 
CFC H8   H8   H  0 1 N N N 30.461 -12.063 22.387 ? ? ? H8   CFC 25 
CFC H9   H9   H  0 1 N N N 31.640 -13.400 20.521 ? ? ? H9   CFC 26 
CFC H10  H10  H  0 1 N N N 34.183 -13.286 20.946 ? ? ? H10  CFC 27 
CFC HO2  HO2  H  0 1 N N N 35.788 -10.352 24.590 ? ? ? HO2  CFC 28 
CFC H121 1H12 H  0 0 N N N 38.581 -9.454  19.868 ? ? ? H121 CFC 29 
CFC H122 2H12 H  0 0 N N N 37.659 -11.047 19.877 ? ? ? H122 CFC 30 
CFC H123 3H12 H  0 0 N N N 37.709 -10.180 18.419 ? ? ? H123 CFC 31 
CFC H131 1H13 H  0 0 N N N 37.583 -7.511  21.000 ? ? ? H131 CFC 32 
CFC H132 2H13 H  0 0 N N N 36.118 -7.275  20.068 ? ? ? H132 CFC 33 
CFC H133 3H13 H  0 0 N N N 36.076 -8.191  21.581 ? ? ? H133 CFC 34 
# 
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 
CFC C1  C2   SING N N 1  
CFC C1  C5   SING N N 2  
CFC C1  C11  SING N N 3  
CFC C1  FE   SING N N 4  
CFC C2  C3   SING N N 5  
CFC C2  FE   SING N N 6  
CFC C2  H2   SING N N 7  
CFC C3  C4   SING N N 8  
CFC C3  FE   SING N N 9  
CFC C3  H3   SING N N 10 
CFC C4  C5   SING N N 11 
CFC C4  FE   SING N N 12 
CFC C4  H4   SING N N 13 
CFC C5  FE   SING N N 14 
CFC C5  H5   SING N N 15 
CFC C6  C7   SING N N 16 
CFC C6  C10  SING N N 17 
CFC C6  FE   SING N N 18 
CFC C6  C14  SING N N 19 
CFC C7  C8   SING N N 20 
CFC C7  FE   SING N N 21 
CFC C7  H7   SING N N 22 
CFC C8  C9   SING N N 23 
CFC C8  FE   SING N N 24 
CFC C8  H8   SING N N 25 
CFC C9  C10  SING N N 26 
CFC C9  FE   SING N N 27 
CFC C9  H9   SING N N 28 
CFC C10 FE   SING N N 29 
CFC C10 H10  SING N N 30 
CFC O1  C11  DOUB N N 31 
CFC O2  C14  SING N N 32 
CFC O2  HO2  SING N N 33 
CFC C11 N1   SING N N 34 
CFC O3  C14  DOUB N N 35 
CFC N1  C12  SING N N 36 
CFC N1  C13  SING N N 37 
CFC C12 H121 SING N N 38 
CFC C12 H122 SING N N 39 
CFC C12 H123 SING N N 40 
CFC C13 H131 SING N N 41 
CFC C13 H132 SING N N 42 
CFC C13 H133 SING N N 43 
# 
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 
CFC InChI            InChI                1.02b 
InChI=1/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);/f/h;7H;/rC14H15FeNO3/c1-16(2)11(17)13-7-3-4-8(13)15(3,4,7,13)5-6(15)10(15)14(15,9(5)15)12(18)19/h3-10H,1-2H3,(H,18,19)/t3-,4+,5-,6+,7-,8+,9-,10+,13-,14-/f/h18H 
CFC InChIKey         InChI                1.02b QUKRDAUIFVLNSE-UGACZHJXDW 
CFC SMILES_CANONICAL CACTVS               3.341 [Fe]|1|2|3|4|5|6|7|8(|[CH]9[CH]|1[CH]|2[C]|3([CH]|49)C(O)=O)|[CH]%10[CH]|5[CH]|6[C]|7([CH]|8%10)C(=O)N(C)C 
CFC SMILES           CACTVS               3.341 [Fe]|1|2|3|4|5|6|7|8(|[CH]9[CH]|1[CH]|2[C]|3([CH]|49)C(O)=O)|[CH]%10[CH]|5[CH]|6[C]|7([CH]|8%10)C(=O)N(C)C 
CFC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)C(=O)C12[C@@H]3[Fe]1456789([C@@H]3[C@H]4[C@H]52)[C@H]1[C@@H]6[C@@H]7C8([C@@H]91)C(=O)O 
CFC SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)C(=O)C12C3[Fe]1456789(C3C4C52)C1C6C7C8(C91)C(=O)O 
# 
