data_H21
# 
_chem_comp.id                                    H21 
_chem_comp.name                                  "5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C20 H14 Cl F N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-12 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        472.880 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H21 
_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        2VVV 
_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 
H21 F3   F3   F  0 1 N N N -3.635 9.644  19.952 -3.635 9.644  19.952 F3   H21 1  
H21 C17  C17  C  0 1 Y N N -4.834 9.066  19.959 -4.834 9.066  19.959 C17  H21 2  
H21 C11  C11  C  0 1 Y N N -5.061 8.009  19.082 -5.061 8.009  19.082 C11  H21 3  
H21 C9   C9   C  0 1 Y N N -6.298 7.388  19.084 -6.298 7.388  19.084 C9   H21 4  
H21 N1   N1   N  0 1 N N N -6.538 6.278  18.186 -6.538 6.278  18.186 N1   H21 5  
H21 C21  C21  C  0 1 N N N -6.324 4.985  18.565 -6.324 4.985  18.565 C21  H21 6  
H21 C29  C29  C  0 1 N N N -6.539 3.930  17.755 -6.539 3.930  17.755 C29  H21 7  
H21 C30  C30  C  0 1 N N N -7.015 4.177  16.448 -7.015 4.177  16.448 C30  H21 8  
H21 C23  C23  C  0 1 N N N -7.245 5.445  16.046 -7.245 5.445  16.046 C23  H21 9  
H21 C8   C8   C  0 1 N N N -7.011 6.564  16.896 -7.011 6.564  16.896 C8   H21 10 
H21 O25  O25  O  0 1 N N N -7.193 7.725  16.568 -7.193 7.725  16.568 O25  H21 11 
H21 C26  C26  C  0 1 Y N N -7.285 7.842  19.972 -7.285 7.842  19.972 C26  H21 12 
H21 C28  C28  C  0 1 Y N N -7.054 8.919  20.841 -7.054 8.919  20.841 C28  H21 13 
H21 C16  C16  C  0 1 Y N N -5.804 9.548  20.834 -5.804 9.548  20.834 C16  H21 14 
H21 N15  N15  N  0 1 N N N -5.505 10.602 21.664 -5.505 10.602 21.664 N15  H21 15 
H21 C14  C14  C  0 1 N N N -5.214 11.808 21.143 -5.214 11.808 21.143 C14  H21 16 
H21 O27  O27  O  0 1 N N N -5.234 11.971 19.940 -5.234 11.971 19.940 O27  H21 17 
H21 C22  C22  C  0 1 N N N -4.865 13.006 22.017 -4.865 13.006 22.017 C22  H21 18 
H21 N4   N4   N  0 1 Y N N -4.803 12.649 23.418 -4.803 12.649 23.418 N4   H21 19 
H21 C20  C20  C  0 1 Y N N -5.483 13.157 24.441 -5.483 13.157 24.441 C20  H21 20 
H21 N7   N7   N  0 1 N N N -3.585 10.742 26.021 -3.585 10.742 26.021 N7   H21 21 
H21 C5   C5   C  0 1 N N N -2.342 10.153 25.837 -2.342 10.153 25.837 C5   H21 22 
H21 O24  O24  O  0 1 N N N -1.614 10.394 24.892 -1.614 10.394 24.892 O24  H21 23 
H21 C2   C2   C  0 1 Y N N -2.066 9.086  26.798 -2.066 9.086  26.798 C2   H21 24 
H21 C12  C12  C  0 1 Y N N -2.713 8.727  27.943 -2.713 8.727  27.943 C12  H21 25 
H21 C19  C19  C  0 1 Y N N -2.178 7.559  28.516 -2.178 7.559  28.516 C19  H21 26 
H21 S3   S3   S  0 1 Y N N -0.819 8.004  26.374 -0.819 8.004  26.374 S3   H21 27 
H21 C10  C10  C  0 1 Y N N -1.178 7.069  27.760 -1.178 7.069  27.760 C10  H21 28 
H21 CL1  CL1  CL 0 0 N N N -0.251 5.657  27.999 -0.251 5.657  27.999 CL1  H21 29 
H21 N2   N2   N  0 1 Y N N -5.148 12.546 25.569 -5.148 12.546 25.569 N2   H21 30 
H21 N5   N5   N  0 1 Y N N -3.976 11.678 23.856 -3.976 11.678 23.856 N5   H21 31 
H21 C1   C1   C  0 1 Y N N -4.204 11.712 25.143 -4.204 11.712 25.143 C1   H21 32 
H21 H11  H11  H  0 1 N N N -4.283 7.678  18.410 -4.283 7.678  18.410 H11  H21 33 
H21 H26  H26  H  0 1 N N N -8.246 7.350  19.987 -8.246 7.350  19.987 H26  H21 34 
H21 H21  H21  H  0 1 N N N -5.964 4.797  19.566 -5.964 4.798  19.566 H21  H21 35 
H21 H29  H29  H  0 1 N N N -6.352 2.922  18.096 -6.352 2.922  18.096 H29  H21 36 
H21 H30  H30  H  0 1 N N N -7.194 3.354  15.772 -7.194 3.354  15.772 H30  H21 37 
H21 H23  H23  H  0 1 N N N -7.619 5.617  15.047 -7.619 5.617  15.047 H23  H21 38 
H21 H28  H28  H  0 1 N N N -7.832 9.259  21.508 -7.832 9.259  21.508 H28  H21 39 
H21 H15  H15  H  0 1 N N N -5.504 10.472 22.656 -5.504 10.472 22.656 H15  H21 40 
H21 H221 1H22 H  0 0 N N N -3.883 13.394 21.708 -3.883 13.394 21.708 H221 H21 41 
H21 H222 2H22 H  0 0 N N N -5.652 13.764 21.890 -5.652 13.764 21.890 H222 H21 42 
H21 H20  H20  H  0 1 N N N -6.207 13.955 24.364 -6.207 13.955 24.364 H20  H21 43 
H21 H7   H7   H  0 1 N N N -4.100 10.472 26.834 -4.100 10.472 26.834 H7   H21 44 
H21 H12  H12  H  0 1 N N N -3.542 9.277  28.363 -3.542 9.277  28.363 H12  H21 45 
H21 H19  H19  H  0 1 N N N -2.523 7.115  29.438 -2.523 7.115  29.438 H19  H21 46 
# 
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 
H21 F3  C17  SING N N 1  
H21 C17 C11  SING Y N 2  
H21 C17 C16  DOUB Y N 3  
H21 C11 C9   DOUB Y N 4  
H21 C9  N1   SING N N 5  
H21 C9  C26  SING Y N 6  
H21 N1  C21  SING N N 7  
H21 N1  C8   SING N N 8  
H21 C21 C29  DOUB N N 9  
H21 C29 C30  SING N N 10 
H21 C30 C23  DOUB N N 11 
H21 C23 C8   SING N N 12 
H21 C8  O25  DOUB N N 13 
H21 C26 C28  DOUB Y N 14 
H21 C28 C16  SING Y N 15 
H21 C16 N15  SING N N 16 
H21 N15 C14  SING N N 17 
H21 C14 O27  DOUB N N 18 
H21 C14 C22  SING N N 19 
H21 C22 N4   SING N N 20 
H21 N4  C20  SING Y N 21 
H21 N4  N5   SING Y N 22 
H21 C20 N2   DOUB Y N 23 
H21 N7  C5   SING N N 24 
H21 N7  C1   SING N N 25 
H21 C5  O24  DOUB N N 26 
H21 C5  C2   SING N N 27 
H21 C2  C12  DOUB Y N 28 
H21 C2  S3   SING Y N 29 
H21 C12 C19  SING Y N 30 
H21 C19 C10  DOUB Y N 31 
H21 S3  C10  SING Y N 32 
H21 C10 CL1  SING N N 33 
H21 N2  C1   SING Y N 34 
H21 N5  C1   DOUB Y N 35 
H21 C11 H11  SING N N 36 
H21 C26 H26  SING N N 37 
H21 C21 H21  SING N N 38 
H21 C29 H29  SING N N 39 
H21 C30 H30  SING N N 40 
H21 C23 H23  SING N N 41 
H21 C28 H28  SING N N 42 
H21 N15 H15  SING N N 43 
H21 C22 H221 SING N N 44 
H21 C22 H222 SING N N 45 
H21 C20 H20  SING N N 46 
H21 N7  H7   SING N N 47 
H21 C12 H12  SING N N 48 
H21 C19 H19  SING N N 49 
# 
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 
H21 SMILES           ACDLabs              10.04 "O=C(Nc1ncn(n1)CC(=O)Nc3ccc(N2C=CC=CC2=O)cc3F)c4sc(Cl)cc4"                                                                                                        
H21 SMILES_CANONICAL CACTVS               3.341 "Fc1cc(ccc1NC(=O)Cn2cnc(NC(=O)c3sc(Cl)cc3)n2)N4C=CC=CC4=O"                                                                                                        
H21 SMILES           CACTVS               3.341 "Fc1cc(ccc1NC(=O)Cn2cnc(NC(=O)c3sc(Cl)cc3)n2)N4C=CC=CC4=O"                                                                                                        
H21 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)Cn3cnc(n3)NC(=O)c4ccc(s4)Cl"                                                                                                      
H21 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)Cn3cnc(n3)NC(=O)c4ccc(s4)Cl"                                                                                                      
H21 InChI            InChI                1.03  "InChI=1S/C20H14ClFN6O3S/c21-16-7-6-15(32-16)19(31)25-20-23-11-27(26-20)10-17(29)24-14-5-4-12(9-13(14)22)28-8-2-1-3-18(28)30/h1-9,11H,10H2,(H,24,29)(H,25,26,31)" 
H21 InChIKey         InChI                1.03  KAUVVMPQUJSRIS-UHFFFAOYSA-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 
H21 "SYSTEMATIC NAME" ACDLabs              10.04 "5-chloro-N-[1-(2-{[2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl]amino}-2-oxoethyl)-1H-1,2,4-triazol-3-yl]thiophene-2-carboxamide" 
H21 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-chloro-N-[1-[2-[[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]amino]-2-oxo-ethyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
H21 "Create component"     2008-06-12 EBI  
H21 "Modify aromatic_flag" 2011-06-04 RCSB 
H21 "Modify descriptor"    2011-06-04 RCSB 
# 
