data_NTD
# 
_chem_comp.id                                    NTD 
_chem_comp.name                                  2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 F3 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-17 
_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                        329.228 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NTD 
_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        1T47 
_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 
NTD O1  O1  O 0  1 N N N 58.554 52.619 39.056 4.051  1.630  -0.663 O1  NTD 1  
NTD C5  C5  C 0  1 N N N 58.808 52.668 40.258 3.733  0.703  0.053  C5  NTD 2  
NTD C2  C2  C 0  1 N N N 60.076 53.402 40.698 4.797  -0.168 0.668  C2  NTD 3  
NTD C3  C3  C 0  1 N N N 60.546 52.876 42.054 4.245  -1.582 0.865  C3  NTD 4  
NTD C4  C4  C 0  1 N N N 59.405 52.941 43.069 3.010  -1.520 1.768  C4  NTD 5  
NTD C1  C1  C 0  1 N N N 58.183 52.200 42.513 1.973  -0.625 1.142  C1  NTD 6  
NTD O5  O5  O 0  1 N N N 57.393 51.707 43.319 0.794  -0.831 1.348  O5  NTD 7  
NTD C6  C6  C 0  1 N N N 57.931 52.069 41.153 2.364  0.448  0.307  C6  NTD 8  
NTD C7  C7  C 0  1 N N N 56.715 51.291 40.651 1.389  1.268  -0.270 C7  NTD 9  
NTD O7  O7  O 0  1 N N N 55.715 50.961 41.510 1.753  2.370  -0.952 O7  NTD 10 
NTD C8  C8  C 0  1 Y N N 56.605 50.862 39.184 -0.036 0.926  -0.131 C8  NTD 11 
NTD C13 C13 C 0  1 Y N N 57.393 49.811 38.721 -0.892 1.763  0.594  C13 NTD 12 
NTD C12 C12 C 0  1 Y N N 57.210 49.312 37.435 -2.225 1.435  0.719  C12 NTD 13 
NTD C11 C11 C 0  1 Y N N 56.236 49.855 36.607 -2.717 0.282  0.132  C11 NTD 14 
NTD C14 C14 C 0  1 N N N 56.002 49.280 35.206 -4.176 -0.069 0.275  C14 NTD 15 
NTD F2  F2  F 0  1 N N N 55.214 48.213 35.300 -4.819 0.913  1.036  F2  NTD 16 
NTD F3  F3  F 0  1 N N N 55.414 50.180 34.418 -4.765 -0.137 -0.992 F3  NTD 17 
NTD F1  F1  F 0  1 N N N 57.159 48.943 34.651 -4.297 -1.307 0.914  F1  NTD 18 
NTD C10 C10 C 0  1 Y N N 55.460 50.913 37.067 -1.876 -0.551 -0.585 C10 NTD 19 
NTD C9  C9  C 0  1 Y N N 55.641 51.414 38.352 -0.542 -0.235 -0.726 C9  NTD 20 
NTD N   N   N 1  1 N N N 54.911 52.451 38.752 0.356  -1.127 -1.494 N   NTD 21 
NTD ON2 ON2 O 0  1 N N N 55.121 53.037 40.022 -0.056 -2.196 -1.907 ON2 NTD 22 
NTD ON1 ON1 O -1 1 N N N 53.917 52.995 37.879 1.506  -0.792 -1.712 ON1 NTD 23 
NTD H21 1H2 H 0  1 N N N 59.936 54.508 40.706 5.663  -0.205 0.008  H21 NTD 24 
NTD H22 2H2 H 0  1 N N N 60.880 53.344 39.927 5.092  0.244  1.633  H22 NTD 25 
NTD H31 1H3 H 0  1 N N N 61.456 53.410 42.415 3.968  -2.003 -0.101 H31 NTD 26 
NTD H32 2H3 H 0  1 N N N 60.977 51.851 41.977 5.006  -2.208 1.331  H32 NTD 27 
NTD H41 1H4 H 0  1 N N N 59.164 53.989 43.365 2.601  -2.523 1.894  H41 NTD 28 
NTD H42 2H4 H 0  1 N N N 59.710 52.558 44.071 3.292  -1.118 2.742  H42 NTD 29 
NTD HO7 HO7 H 0  1 N N N 54.959 50.477 41.198 1.246  2.647  -1.728 HO7 NTD 30 
NTD H13 H13 H 0  1 N N N 58.165 49.372 39.375 -0.510 2.662  1.053  H13 NTD 31 
NTD H12 H12 H 0  1 N N N 57.840 48.483 37.071 -2.888 2.080  1.278  H12 NTD 32 
NTD H10 H10 H 0  1 N N N 54.696 51.358 36.408 -2.268 -1.449 -1.040 H10 NTD 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 
NTD O1  C5  DOUB N N 1  
NTD C5  C2  SING N N 2  
NTD C5  C6  SING N N 3  
NTD C2  C3  SING N N 4  
NTD C2  H21 SING N N 5  
NTD C2  H22 SING N N 6  
NTD C3  C4  SING N N 7  
NTD C3  H31 SING N N 8  
NTD C3  H32 SING N N 9  
NTD C4  C1  SING N N 10 
NTD C4  H41 SING N N 11 
NTD C4  H42 SING N N 12 
NTD C1  O5  DOUB N N 13 
NTD C1  C6  SING N N 14 
NTD C6  C7  DOUB N N 15 
NTD C7  O7  SING N N 16 
NTD C7  C8  SING N N 17 
NTD O7  HO7 SING N N 18 
NTD C8  C13 DOUB Y N 19 
NTD C8  C9  SING Y N 20 
NTD C13 C12 SING Y N 21 
NTD C13 H13 SING N N 22 
NTD C12 C11 DOUB Y N 23 
NTD C12 H12 SING N N 24 
NTD C11 C14 SING N N 25 
NTD C11 C10 SING Y N 26 
NTD C14 F2  SING N N 27 
NTD C14 F3  SING N N 28 
NTD C14 F1  SING N N 29 
NTD C10 C9  DOUB Y N 30 
NTD C10 H10 SING N N 31 
NTD C9  N   SING N N 32 
NTD N   ON2 DOUB N N 33 
NTD N   ON1 SING N N 34 
# 
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 
NTD SMILES           ACDLabs              10.04 O=C2C(=C(\O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F)\C(=O)CCC2                                                
NTD InChI            InChI                1.02b InChI=1/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,21H,1-3H2 
NTD InChIKey         InChI                1.02b PMHVFNYNPNKNRO-UHFFFAOYAF                                                                            
NTD SMILES_CANONICAL CACTVS               3.341 OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O                                                    
NTD SMILES           CACTVS               3.341 OC(c1ccc(cc1[N+]([O-])=O)C(F)(F)F)=C2C(=O)CCCC2=O                                                    
NTD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O                                                  
NTD SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=C2C(=O)CCCC2=O)O                                                  
# 
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 
NTD "SYSTEMATIC NAME" ACDLabs              10.04 2-{hydroxy[2-nitro-4-(trifluoromethyl)phenyl]methylidene}cyclohexane-1,3-dione  
NTD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[hydroxy-[2-nitro-4-(trifluoromethyl)phenyl]methylidene]cyclohexane-1,3-dione 
# 
