data_C1F
# 
_chem_comp.id                                    C1F 
_chem_comp.name                                  3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-26 
_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                        240.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C1F 
_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        2BXA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
C1F C1   C1   C 0 1 Y N N 4.715 -11.644 9.054  1.694  -0.830 0.327  C1   C1F 1  
C1F C2   C2   C 0 1 Y N N 4.044 -10.802 8.166  0.288  -0.989 -0.073 C2   C1F 2  
C1F C3   C3   C 0 1 Y N N 4.736 -10.978 6.962  -0.180 0.276  -0.281 C3   C1F 3  
C1F C4   C4   C 0 1 N N N 4.501 -10.345 5.593  -1.577 0.640  -0.714 C4   C1F 4  
C1F C6   C6   C 0 1 N N N 4.438 -11.908 10.547 2.669  -1.926 0.673  C6   C1F 5  
C1F O    O    O 0 1 Y N N 5.655 -11.784 7.129  0.812  1.138  -0.036 O    C1F 6  
C1F C7   C7   C 0 1 N N N 5.261 -15.268 8.717  5.425  1.952  -0.229 C7   C1F 7  
C1F C9   C9   C 0 1 N N N 5.582 -9.325  5.240  -2.458 0.839  0.522  C9   C1F 8  
C1F C11  C11  C 0 1 N N N 6.790 -13.244 8.720  3.242  1.144  0.679  C11  C1F 9  
C1F C40  C40  C 0 1 Y N N 5.723 -12.219 8.292  1.930  0.491  0.329  C40  C1F 10 
C1F C12  C12  C 0 1 N N N 6.517 -14.627 8.125  4.093  1.289  -0.584 C12  C1F 11 
C1F C70  C70  C 0 1 N N N 5.589 -9.049  3.735  -3.855 1.202  0.089  C70  C1F 12 
C1F O1   O1   O 0 1 N N N 2.143 -9.452  7.502  -0.468 -2.825 -1.294 O1   C1F 13 
C1F C13  C13  C 0 1 N N N 2.809 -9.884  8.431  -0.457 -2.250 -0.224 C13  C1F 14 
C1F O2   O2   O 0 1 N N N 2.468 -9.568  9.569  -1.127 -2.765 0.825  O2   C1F 15 
C1F O3   O3   O 0 1 N N N 6.622 -9.143  3.078  -4.119 1.293  -1.086 O3   C1F 16 
C1F O4   O4   O 0 1 N N N 4.552 -8.723  3.158  -4.806 1.425  1.010  O4   C1F 17 
C1F H4C1 1H4C H 0 0 N N N 3.483 -9.895  5.525  -1.549 1.563  -1.293 H4C1 C1F 18 
C1F H4C2 2H4C H 0 0 N N N 4.404 -11.122 4.799  -1.987 -0.162 -1.327 H4C2 C1F 19 
C1F H6C1 1H6C H 0 0 N N N 4.974 -12.581 11.256 3.191  -2.246 -0.229 H6C1 C1F 20 
C1F H6C2 2H6C H 0 0 N N N 3.369 -12.220 10.597 3.393  -1.553 1.398  H6C2 C1F 21 
C1F H6C3 3H6C H 0 0 N N N 4.448 -10.903 11.030 2.129  -2.771 1.100  H6C3 C1F 22 
C1F H7C1 1H7C H 0 0 N N N 5.062 -16.276 8.283  5.238  2.937  0.198  H7C1 C1F 23 
C1F H7C2 2H7C H 0 0 N N N 4.376 -14.599 8.608  5.955  1.335  0.498  H7C2 C1F 24 
C1F H7C3 3H7C H 0 0 N N N 5.314 -15.310 9.830  6.031  2.055  -1.129 H7C3 C1F 25 
C1F H9C1 1H9C H 0 0 N N N 6.586 -9.641  5.608  -2.485 -0.084 1.101  H9C1 C1F 26 
C1F H9C2 2H9C H 0 0 N N N 5.476 -8.387  5.833  -2.047 1.640  1.135  H9C2 C1F 27 
C1F H111 1H11 H 0 0 N N N 6.887 -13.291 9.830  3.772  0.528  1.406  H111 C1F 28 
C1F H112 2H11 H 0 0 N N N 7.817 -12.890 8.470  3.055  2.129  1.106  H112 C1F 29 
C1F H121 1H12 H 0 0 N N N 7.402 -15.296 8.234  3.563  1.905  -1.311 H121 C1F 30 
C1F H122 2H12 H 0 0 N N N 6.464 -14.585 7.012  4.280  0.303  -1.011 H122 C1F 31 
C1F H2   H2   H 0 1 N N N 1.716 -9.009  9.730  -1.617 -3.593 0.727  H2   C1F 32 
C1F H4   H4   H 0 1 N N N 4.556 -8.551  2.223  -5.702 1.658  0.732  H4   C1F 33 
# 
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 
C1F C1  C2   SING Y N 1  
C1F C1  C6   SING N N 2  
C1F C1  C40  DOUB Y N 3  
C1F C2  C3   DOUB Y N 4  
C1F C2  C13  SING N N 5  
C1F C3  C4   SING N N 6  
C1F C3  O    SING Y N 7  
C1F C4  C9   SING N N 8  
C1F C4  H4C1 SING N N 9  
C1F C4  H4C2 SING N N 10 
C1F C6  H6C1 SING N N 11 
C1F C6  H6C2 SING N N 12 
C1F C6  H6C3 SING N N 13 
C1F O   C40  SING Y N 14 
C1F C7  C12  SING N N 15 
C1F C7  H7C1 SING N N 16 
C1F C7  H7C2 SING N N 17 
C1F C7  H7C3 SING N N 18 
C1F C9  C70  SING N N 19 
C1F C9  H9C1 SING N N 20 
C1F C9  H9C2 SING N N 21 
C1F C11 C40  SING N N 22 
C1F C11 C12  SING N N 23 
C1F C11 H111 SING N N 24 
C1F C11 H112 SING N N 25 
C1F C12 H121 SING N N 26 
C1F C12 H122 SING N N 27 
C1F C70 O3   DOUB N N 28 
C1F C70 O4   SING N N 29 
C1F O1  C13  DOUB N N 30 
C1F C13 O2   SING N N 31 
C1F O2  H2   SING N N 32 
C1F O4  H4   SING N N 33 
# 
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 
C1F SMILES           ACDLabs              10.04 O=C(O)CCc1oc(c(c1C(=O)O)C)CCC                                                                           
C1F InChI            InChI                1.02b InChI=1/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)/f/h13,15H 
C1F InChIKey         InChI                1.02b WMCQWXZMVIETAO-YENFCIRVCD                                                                               
C1F SMILES_CANONICAL CACTVS               3.341 CCCc1oc(CCC(O)=O)c(C(O)=O)c1C                                                                           
C1F SMILES           CACTVS               3.341 CCCc1oc(CCC(O)=O)c(C(O)=O)c1C                                                                           
C1F SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCc1c(c(c(o1)CCC(=O)O)C(=O)O)C                                                                         
C1F SMILES           "OpenEye OEToolkits" 1.5.0 CCCc1c(c(c(o1)CCC(=O)O)C(=O)O)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 
C1F "SYSTEMATIC NAME" ACDLabs              10.04 "2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid"  
C1F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-carboxyethyl)-4-methyl-5-propyl-furan-3-carboxylic acid" 
# 
