data_N7O
# 
_chem_comp.id                                    N7O 
_chem_comp.name                                  "(S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H15 Cl F2 N O3 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-06-07 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        441.816 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N7O 
_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        ? 
_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 
N7O C10  C10  C  0 1 N N N -9.171  -45.255 -55.324 2.878  0.958  -0.531 C10  N7O 1  
N7O C13  C13  C  0 1 Y N N -5.416  -45.175 -54.711 6.474  0.221  -1.317 C13  N7O 2  
N7O C20  C20  C  0 1 Y N N -14.929 -46.892 -57.361 -2.336 1.384  -1.448 C20  N7O 3  
N7O C22  C22  C  0 1 Y N N -16.317 -47.628 -55.424 -3.545 -0.826 -1.696 C22  N7O 4  
N7O C24  C24  C  0 1 Y N N -17.322 -47.649 -53.236 -4.415 -2.946 -0.972 C24  N7O 5  
N7O C28  C28  C  0 1 Y N N -15.611 -46.431 -55.179 -3.038 -0.592 -0.415 C28  N7O 6  
N7O C01  C01  C  0 1 N N N -15.366 -43.443 -58.524 -0.955 3.606  2.496  C01  N7O 7  
N7O P02  P02  P  0 1 N N N -14.663 -43.209 -56.906 -1.644 3.004  0.920  P02  N7O 8  
N7O O03  O03  O  0 1 N N N -15.690 -42.746 -55.934 -0.782 3.449  -0.198 O03  N7O 9  
N7O O04  O04  O  0 1 N N N -13.554 -42.114 -57.118 -3.128 3.597  0.721  O04  N7O 10 
N7O C05  C05  C  0 1 N N S -13.902 -44.768 -56.307 -1.716 1.183  0.944  C05  N7O 11 
N7O C06  C06  C  0 1 N N N -12.485 -44.943 -56.967 -0.320 0.626  1.054  C06  N7O 12 
N7O O07  O07  O  0 1 N N N -12.319 -45.264 -58.118 -0.074 -0.238 1.869  O07  N7O 13 
N7O N08  N08  N  0 1 N N N -11.455 -45.092 -55.993 0.655  1.089  0.247  N08  N7O 14 
N7O C09  C09  C  0 1 N N N -10.079 -45.293 -56.311 1.912  0.500  0.269  C09  N7O 15 
N7O C11  C11  C  0 1 Y N N -7.709  -45.202 -55.541 4.215  0.332  -0.507 C11  N7O 16 
N7O C12  C12  C  0 1 Y N N -6.784  -45.215 -54.484 5.227  0.809  -1.343 C12  N7O 17 
N7O C14  C14  C  0 1 Y N N -4.969  -45.147 -56.028 6.725  -0.841 -0.464 C14  N7O 18 
N7O F15  F15  F  0 1 N N N -3.666  -45.112 -56.279 7.949  -1.413 -0.443 F15  N7O 19 
N7O C16  C16  C  0 1 Y N N -5.867  -45.129 -57.091 5.724  -1.321 0.368  C16  N7O 20 
N7O F17  F17  F  0 1 N N N -5.387  -45.084 -58.343 5.975  -2.357 1.198  F17  N7O 21 
N7O C18  C18  C  0 1 Y N N -7.237  -45.166 -56.860 4.471  -0.739 0.351  C18  N7O 22 
N7O C19  C19  C  0 1 Y N N -14.791 -46.004 -56.347 -2.355 0.688  -0.329 C19  N7O 23 
N7O S21  S21  S  0 1 Y N N -15.977 -48.205 -57.010 -3.162 0.536  -2.742 S21  N7O 24 
N7O C23  C23  C  0 1 Y N N -17.150 -48.237 -54.480 -4.235 -2.012 -1.964 C23  N7O 25 
N7O C25  C25  C  0 1 Y N N -16.618 -46.462 -53.008 -3.912 -2.718 0.302  C25  N7O 26 
N7O CL26 CL26 CL 0 0 N N N -16.766 -45.741 -51.442 -4.146 -3.906 1.546  CL26 N7O 27 
N7O C27  C27  C  0 1 Y N N -15.798 -45.852 -53.926 -3.237 -1.569 0.585  C27  N7O 28 
N7O H10  H10  H  0 1 N N N -9.531  -45.264 -54.306 2.681  1.784  -1.198 H10  N7O 29 
N7O H13  H13  H  0 1 N N N -4.717  -45.166 -53.888 7.256  0.587  -1.966 H13  N7O 30 
N7O H20  H20  H  0 1 N N N -14.423 -46.783 -58.309 -1.875 2.355  -1.554 H20  N7O 31 
N7O H24  H24  H  0 1 N N N -17.964 -48.084 -52.484 -4.949 -3.861 -1.184 H24  N7O 32 
N7O H01  H01  H  0 1 N N N -14.584 -43.784 -59.218 -0.860 4.691  2.461  H01  N7O 33 
N7O H01A H01A H  0 0 N N N -16.164 -44.198 -58.471 -1.620 3.326  3.314  H01A N7O 34 
N7O H01B H01B H  0 0 N N N -15.785 -42.491 -58.883 0.027  3.160  2.658  H01B N7O 35 
N7O H05  H05  H  0 1 N N N -13.765 -44.665 -55.220 -2.307 0.854  1.798  H05  N7O 36 
N7O HN08 HN08 H  0 0 N N N -11.713 -45.053 -55.028 0.479  1.833  -0.350 HN08 N7O 37 
N7O H09  H09  H  0 1 N N N -9.773  -45.473 -57.331 2.108  -0.329 0.933  H09  N7O 38 
N7O H12  H12  H  0 1 N N N -7.147  -45.257 -53.468 5.034  1.638  -2.008 H12  N7O 39 
N7O H18  H18  H  0 1 N N N -7.930  -45.167 -57.688 3.692  -1.112 0.998  H18  N7O 40 
N7O H23  H23  H  0 1 N N N -17.657 -49.160 -54.719 -4.628 -2.194 -2.953 H23  N7O 41 
N7O H27  H27  H  0 1 N N N -15.300 -44.927 -53.677 -2.851 -1.405 1.580  H27  N7O 42 
N7O H15  H15  H  0 1 N N N -13.750 -41.356 -56.580 -3.749 3.345  1.419  H15  N7O 43 
# 
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 
N7O C10 C09  DOUB N E 1  
N7O C10 C11  SING N N 2  
N7O C10 H10  SING N N 3  
N7O C13 C12  DOUB Y N 4  
N7O C13 C14  SING Y N 5  
N7O C13 H13  SING N N 6  
N7O C20 C19  DOUB Y N 7  
N7O C20 S21  SING Y N 8  
N7O C20 H20  SING N N 9  
N7O C22 C28  DOUB Y N 10 
N7O C22 S21  SING Y N 11 
N7O C22 C23  SING Y N 12 
N7O C24 C23  DOUB Y N 13 
N7O C24 C25  SING Y N 14 
N7O C24 H24  SING N N 15 
N7O C28 C19  SING Y N 16 
N7O C28 C27  SING Y N 17 
N7O C01 P02  SING N N 18 
N7O C01 H01  SING N N 19 
N7O C01 H01A SING N N 20 
N7O C01 H01B SING N N 21 
N7O P02 O03  DOUB N N 22 
N7O P02 O04  SING N N 23 
N7O P02 C05  SING N N 24 
N7O C05 C06  SING N N 25 
N7O C05 C19  SING N N 26 
N7O C05 H05  SING N N 27 
N7O C06 O07  DOUB N N 28 
N7O C06 N08  SING N N 29 
N7O N08 C09  SING N N 30 
N7O N08 HN08 SING N N 31 
N7O C09 H09  SING N N 32 
N7O C11 C12  SING Y N 33 
N7O C11 C18  DOUB Y N 34 
N7O C12 H12  SING N N 35 
N7O C14 F15  SING N N 36 
N7O C14 C16  DOUB Y N 37 
N7O C16 F17  SING N N 38 
N7O C16 C18  SING Y N 39 
N7O C18 H18  SING N N 40 
N7O C23 H23  SING N N 41 
N7O C25 CL26 SING N N 42 
N7O C25 C27  DOUB Y N 43 
N7O C27 H27  SING N N 44 
N7O O04 H15  SING N N 45 
# 
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 
N7O SMILES           ACDLabs              12.01 "Fc1ccc(cc1F)\C=C\NC(=O)C(c2c3cc(Cl)ccc3sc2)P(=O)(O)C"                                                                                                            
N7O SMILES_CANONICAL CACTVS               3.370 "C[P](O)(=O)[C@H](C(=O)N/C=C/c1ccc(F)c(F)c1)c2csc3ccc(Cl)cc23"                                                                                                    
N7O SMILES           CACTVS               3.370 "C[P](O)(=O)[CH](C(=O)NC=Cc1ccc(F)c(F)c1)c2csc3ccc(Cl)cc23"                                                                                                       
N7O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[P@@](=O)([C@@H](c1csc2c1cc(cc2)Cl)C(=O)N/C=C/c3ccc(c(c3)F)F)O"                                                                                                 
N7O SMILES           "OpenEye OEToolkits" 1.7.0 "CP(=O)(C(c1csc2c1cc(cc2)Cl)C(=O)NC=Cc3ccc(c(c3)F)F)O"                                                                                                            
N7O InChI            InChI                1.03  "InChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(14-10-28-17-5-3-12(20)9-13(14)17)19(24)23-7-6-11-2-4-15(21)16(22)8-11/h2-10,18H,1H3,(H,23,24)(H,25,26)/b7-6+/t18-/m0/s1" 
N7O InChIKey         InChI                1.03  SEXLHAASDZPHOM-DKFQHHCZSA-N                                                                                                                                       
# 
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 
N7O "SYSTEMATIC NAME" ACDLabs              12.01 "(S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid" 
N7O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-[[(E)-2-(3,4-difluorophenyl)ethenyl]amino]-2-oxo-ethyl]-methyl-phosphinic acid"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N7O "Create component"     2010-06-07 RCSB 
N7O "Modify aromatic_flag" 2011-06-04 RCSB 
N7O "Modify descriptor"    2011-06-04 RCSB 
# 
