data_C7
#

_chem_comp.id                                   C7
_chem_comp.name                                 "N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H15 F3 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-27
_chem_comp.pdbx_modified_date                   2020-03-27
_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                       352.308
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    C7
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6ODA
_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
C7  OAK  O1   O  0  1  N  N  N  94.055  16.873  -58.156  -4.135   2.566   0.945  OAK  C7   1  
C7  CAI  C1   C  0  1  N  N  N  95.242  16.771  -58.429  -3.887   2.268  -0.204  CAI  C7   2  
C7  NAJ  N1   N  0  1  N  N  N  95.829  15.587  -58.369  -3.915   3.212  -1.166  NAJ  C7   3  
C7  OAL  O2   O  0  1  N  N  N  95.080  14.479  -58.001  -4.234   4.551  -0.834  OAL  C7   4  
C7  CAH  C2   C  0  1  N  N  N  96.186  17.898  -58.835  -3.541   0.844  -0.556  CAH  C7   5  
C7  CAG  C3   C  0  1  N  N  N  95.641  19.324  -58.942  -3.580  -0.018   0.708  CAG  C7   6  
C7  CAE  C4   C  0  1  Y  N  N  95.500  20.105  -60.216  -3.234  -1.441   0.356  CAE  C7   7  
C7  CAD  C5   C  0  1  Y  N  N  95.841  19.513  -61.446  -4.238  -2.352   0.095  CAD  C7   8  
C7  CAC  C6   C  0  1  Y  N  N  95.706  20.201  -62.645  -3.921  -3.658  -0.233  CAC  C7   9  
C7  CAB  C7   C  0  1  Y  N  N  95.225  21.496  -62.650  -2.599  -4.056  -0.301  CAB  C7  10  
C7  CAA  C8   C  0  1  Y  N  N  94.881  22.099  -61.451  -1.590  -3.149  -0.040  CAA  C7  11  
C7  CAF  C9   C  0  1  Y  N  N  95.007  21.432  -60.210  -1.904  -1.837   0.289  CAF  C7  12  
C7  NAM  N2   N  0  1  N  N  N  94.662  22.037  -59.014  -0.885  -0.916   0.548  NAM  C7  13  
C7  CAN  C10  C  0  1  N  N  N  94.177  23.281  -58.796   0.342  -1.102   0.021  CAN  C7  14  
C7  OAP  O3   O  0  1  N  N  N  93.971  24.074  -59.700   0.536  -2.014  -0.759  OAP  C7  15  
C7  CAO  C11  C  0  1  Y  N  N  93.851  23.790  -57.407   1.450  -0.198   0.392  CAO  C7  16  
C7  CAQ  C12  C  0  1  Y  N  N  93.352  25.098  -57.257   2.721  -0.388  -0.153  CAQ  C7  17  
C7  CAU  C13  C  0  1  Y  N  N  94.031  23.009  -56.262   1.229   0.854   1.283  CAU  C7  18  
C7  CAT  C14  C  0  1  Y  N  N  93.711  23.544  -55.012   2.268   1.694   1.625  CAT  C7  19  
C7  CAS  C15  C  0  1  Y  N  N  93.215  24.829  -54.870   3.528   1.497   1.086  CAS  C7  20  
C7  CAR  C16  C  0  1  Y  N  N  93.036  25.622  -55.996   3.752   0.460   0.198  CAR  C7  21  
C7  CAV  C17  C  0  1  N  N  N  92.495  27.019  -55.814   5.125   0.257  -0.389  CAV  C7  22  
C7  FAW  F1   F  0  1  N  N  N  93.180  27.633  -54.861   5.321  -1.102  -0.658  FAW  C7  23  
C7  FAX  F2   F  0  1  N  N  N  91.226  26.919  -55.453   5.239   0.988  -1.576  FAX  C7  24  
C7  FAY  F3   F  0  1  N  N  N  92.577  27.738  -56.924   6.092   0.695   0.523  FAY  C7  25  
C7  H1   H1   H  0  1  N  N  N  96.800  15.492  -58.586  -3.716   2.974  -2.085  H1   C7  26  
C7  H2   H2   H  0  1  N  N  N  94.184  14.745  -57.829  -4.229   5.155  -1.589  H2   C7  27  
C7  H3   H3   H  0  1  N  N  N  96.595  17.635  -59.822  -4.262   0.463  -1.278  H3   C7  28  
C7  H4   H4   H  0  1  N  N  N  96.999  17.919  -58.094  -2.541   0.809  -0.988  H4   C7  29  
C7  H5   H5   H  0  1  N  N  N  96.290  19.934  -58.296  -2.859   0.364   1.431  H5   C7  30  
C7  H6   H6   H  0  1  N  N  N  94.630  19.283  -58.511  -4.580   0.017   1.140  H6   C7  31  
C7  H7   H7   H  0  1  N  N  N  96.216  18.500  -61.458  -5.273  -2.045   0.148  H7   C7  32  
C7  H8   H8   H  0  1  N  N  N  95.977  19.723  -63.575  -4.709  -4.369  -0.437  H8   C7  33  
C7  H9   H9   H  0  1  N  N  N  95.118  22.034  -63.580  -2.355  -5.076  -0.558  H9   C7  34  
C7  H10  H10  H  0  1  N  N  N  94.504  23.111  -61.464  -0.557  -3.460  -0.093  H10  C7  35  
C7  H11  H11  H  0  1  N  N  N  94.789  21.476  -58.196  -1.060  -0.143   1.107  H11  C7  36  
C7  H12  H12  H  0  1  N  N  N  93.209  25.712  -58.134   2.898  -1.197  -0.846  H12  C7  37  
C7  H13  H13  H  0  1  N  N  N  94.414  22.002  -56.343   0.247   1.009   1.704  H13  C7  38  
C7  H14  H14  H  0  1  N  N  N  93.855  22.937  -54.130   2.099   2.508   2.314  H14  C7  39  
C7  H15  H15  H  0  1  N  N  N  92.969  25.212  -53.891   4.338   2.158   1.357  H15  C7  40  
#   #
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
C7  CAB  CAC  DOUB  Y  N   1  
C7  CAB  CAA  SING  Y  N   2  
C7  CAC  CAD  SING  Y  N   3  
C7  CAA  CAF  DOUB  Y  N   4  
C7  CAD  CAE  DOUB  Y  N   5  
C7  CAE  CAF  SING  Y  N   6  
C7  CAE  CAG  SING  N  N   7  
C7  CAF  NAM  SING  N  N   8  
C7  OAP  CAN  DOUB  N  N   9  
C7  NAM  CAN  SING  N  N  10  
C7  CAG  CAH  SING  N  N  11  
C7  CAH  CAI  SING  N  N  12  
C7  CAN  CAO  SING  N  N  13  
C7  CAI  NAJ  SING  N  N  14  
C7  CAI  OAK  DOUB  N  N  15  
C7  NAJ  OAL  SING  N  N  16  
C7  CAO  CAQ  DOUB  Y  N  17  
C7  CAO  CAU  SING  Y  N  18  
C7  CAQ  CAR  SING  Y  N  19  
C7  FAY  CAV  SING  N  N  20  
C7  CAU  CAT  DOUB  Y  N  21  
C7  CAR  CAV  SING  N  N  22  
C7  CAR  CAS  DOUB  Y  N  23  
C7  CAV  FAX  SING  N  N  24  
C7  CAV  FAW  SING  N  N  25  
C7  CAT  CAS  SING  Y  N  26  
C7  NAJ  H1   SING  N  N  27  
C7  OAL  H2   SING  N  N  28  
C7  CAH  H3   SING  N  N  29  
C7  CAH  H4   SING  N  N  30  
C7  CAG  H5   SING  N  N  31  
C7  CAG  H6   SING  N  N  32  
C7  CAD  H7   SING  N  N  33  
C7  CAC  H8   SING  N  N  34  
C7  CAB  H9   SING  N  N  35  
C7  CAA  H10  SING  N  N  36  
C7  NAM  H11  SING  N  N  37  
C7  CAQ  H12  SING  N  N  38  
C7  CAU  H13  SING  N  N  39  
C7  CAT  H14  SING  N  N  40  
C7  CAS  H15  SING  N  N  41  
#   #
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
C7  SMILES            ACDLabs               12.01  "O=C(NO)CCc1c(cccc1)NC(c2cc(ccc2)C(F)(F)F)=O"  
C7  InChI             InChI                 1.03   "InChI=1S/C17H15F3N2O3/c18-17(19,20)13-6-3-5-12(10-13)16(24)21-14-7-2-1-4-11(14)8-9-15(23)22-25/h1-7,10,25H,8-9H2,(H,21,24)(H,22,23)"  
C7  InChIKey          InChI                 1.03   QXXNUWFIASXMCG-UHFFFAOYSA-N  
C7  SMILES_CANONICAL  CACTVS                3.385  "ONC(=O)CCc1ccccc1NC(=O)c2cccc(c2)C(F)(F)F"  
C7  SMILES            CACTVS                3.385  "ONC(=O)CCc1ccccc1NC(=O)c2cccc(c2)C(F)(F)F"  
C7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)CCC(=O)NO)NC(=O)c2cccc(c2)C(F)(F)F"  
C7  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)CCC(=O)NO)NC(=O)c2cccc(c2)C(F)(F)F"  
#   #
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
C7  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{2-[3-(hydroxyamino)-3-oxopropyl]phenyl}-3-(trifluoromethyl)benzamide"  
C7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[2-[3-(oxidanylamino)-3-oxidanylidene-propyl]phenyl]-3-(trifluoromethyl)benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
C7  "Create component"  2019-03-27  RCSB  
C7  "Initial release"   2020-04-01  RCSB  
##
