data_ME1
# 
_chem_comp.id                                    ME1 
_chem_comp.name                                  5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 Cl N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        401.867 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ME1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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                  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 
ME1 C1   C1   C  0 1 N N N 12.188 44.086 65.692 1.489  11.785 3.525  C1   ME1 1  
ME1 C2   C2   C  0 1 N N N 12.203 44.836 64.573 0.629  12.603 4.224  C2   ME1 2  
ME1 C3   C3   C  0 1 N N N 10.984 45.158 64.101 -0.572 12.859 3.502  C3   ME1 3  
ME1 C9   C9   C  0 1 N N N 6.410  45.093 63.984 -2.250 11.434 -0.980 C9   ME1 4  
ME1 C10  C10  C  0 1 N N N 5.621  43.945 63.358 -3.232 10.283 -0.839 C10  ME1 5  
ME1 C12  C12  C  0 1 N N N 6.498  43.233 61.210 -2.161 8.423  0.457  C12  ME1 6  
ME1 C14  C14  C  0 1 Y N N 6.929  42.107 60.362 -1.478 7.142  0.377  C14  ME1 7  
ME1 C15  C15  C  0 1 Y N N 7.702  42.442 59.165 -0.576 6.769  1.374  C15  ME1 8  
ME1 C16  C16  C  0 1 Y N N 8.198  41.365 58.321 0.081  5.541  1.297  C16  ME1 9  
ME1 C19  C19  C  0 1 Y N N 6.613  40.714 60.711 -1.722 6.286  -0.697 C19  ME1 10 
ME1 C21  C21  C  0 1 N N N 9.595  38.338 58.010 0.807  2.836  -1.099 C21  ME1 11 
ME1 C22  C22  C  0 1 N N N 10.104 37.497 56.964 1.443  1.668  -1.227 C22  ME1 12 
ME1 C24  C24  C  0 1 N N N 8.161  37.937 55.465 1.623  1.437  1.158  C24  ME1 13 
ME1 C4   C4   C  0 1 N N N 9.954  44.639 64.858 -0.543 12.227 2.319  C4   ME1 14 
ME1 S5   S5   S  0 1 N N N 10.552 43.748 66.220 0.848  11.330 2.003  S5   ME1 15 
ME1 C6   C6   C  0 1 N N N 8.710  44.944 64.258 -1.600 12.238 1.276  C6   ME1 16 
ME1 O7   O7   O  0 1 N N N 8.728  45.495 63.145 -2.620 12.897 1.463  O7   ME1 17 
ME1 N8   N8   N  0 1 N N N 7.527  44.659 64.845 -1.335 11.501 0.128  N8   ME1 18 
ME1 N11  N11  N  0 1 N N N 6.334  42.963 62.529 -2.564 9.004  -0.751 N11  ME1 19 
ME1 O13  O13  O  0 1 N N N 6.302  44.355 60.746 -2.350 8.971  1.558  O13  ME1 20 
ME1 C17  C17  C  0 1 Y N N 7.924  39.959 58.674 -0.164 4.686  0.222  C17  ME1 21 
ME1 C18  C18  C  0 1 Y N N 7.114  39.629 59.868 -1.065 5.058  -0.774 C18  ME1 22 
ME1 N20  N20  N  0 1 N N N 8.370  38.977 57.773 0.520  3.409  0.142  N20  ME1 23 
ME1 C23  C23  C  0 1 N N N 9.433  37.313 55.707 1.869  0.953  -0.062 C23  ME1 24 
ME1 C25  C25  C  0 1 N N N 7.593  38.785 56.554 0.881  2.724  1.331  C25  ME1 25 
ME1 O26  O26  O  0 1 N N N 6.481  39.298 56.406 0.610  3.057  2.484  O26  ME1 26 
ME1 CL27 CL27 CL 0 0 N N N 13.850 43.675 66.163 3.034  11.224 4.010  CL27 ME1 27 
ME1 H2   H2   H  0 1 N N N 13.118 45.153 64.094 0.846  13.001 5.207  H2   ME1 28 
ME1 H3   H3   H  0 1 N N N 10.828 45.762 63.219 -1.384 13.475 3.867  H3   ME1 29 
ME1 H91  1H9  H  0 1 N N N 6.828  45.702 63.168 -1.648 11.310 -1.886 H91  ME1 30 
ME1 H92  2H9  H  0 1 N N N 5.710  45.649 64.625 -2.769 12.396 -1.037 H92  ME1 31 
ME1 H101 1H10 H  0 0 N N N 5.174  43.383 64.191 -3.917 10.236 -1.691 H101 ME1 32 
ME1 H102 2H10 H  0 0 N N N 4.931  44.440 62.659 -3.820 10.401 0.076  H102 ME1 33 
ME1 H15  H15  H  0 1 N N N 7.901  43.473 58.912 -0.377 7.428  2.216  H15  ME1 34 
ME1 H16  H16  H  0 1 N N N 8.768  41.596 57.433 0.781  5.261  2.080  H16  ME1 35 
ME1 H19  H19  H  0 1 N N N 6.015  40.494 61.583 -2.422 6.567  -1.480 H19  ME1 36 
ME1 H21  H21  H  0 1 N N N 10.132 38.472 58.938 0.486  3.398  -1.971 H21  ME1 37 
ME1 H22  H22  H  0 1 N N N 11.036 36.978 57.130 1.654  1.247  -2.203 H22  ME1 38 
ME1 H24  H24  H  0 1 N N N 7.637  37.798 54.531 1.937  0.907  2.051  H24  ME1 39 
ME1 HN8  HN8  H  0 1 N N N 7.423  44.217 65.736 -0.437 11.033 0.024  HN8  ME1 40 
ME1 HN11 HN11 H  0 0 N N N 6.689  42.117 62.927 -2.329 8.545  -1.625 HN11 ME1 41 
ME1 H18  H18  H  0 1 N N N 6.896  38.600 60.114 -1.264 4.400  -1.617 H18  ME1 42 
ME1 H23  H23  H  0 1 N N N 9.887  36.703 54.940 2.397  0.016  -0.195 H23  ME1 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 
ME1 C1  C2   DOUB N N 1  
ME1 C1  CL27 SING N N 2  
ME1 C1  S5   SING N N 3  
ME1 C2  C3   SING N N 4  
ME1 C2  H2   SING N N 5  
ME1 C3  C4   DOUB N N 6  
ME1 C3  H3   SING N N 7  
ME1 C9  C10  SING N N 8  
ME1 C9  N8   SING N N 9  
ME1 C9  H91  SING N N 10 
ME1 C9  H92  SING N N 11 
ME1 C10 N11  SING N N 12 
ME1 C10 H101 SING N N 13 
ME1 C10 H102 SING N N 14 
ME1 C12 C14  SING N N 15 
ME1 C12 O13  DOUB N N 16 
ME1 C12 N11  SING N N 17 
ME1 C14 C15  DOUB Y N 18 
ME1 C14 C19  SING Y N 19 
ME1 C15 C16  SING Y N 20 
ME1 C15 H15  SING N N 21 
ME1 C16 C17  DOUB Y N 22 
ME1 C16 H16  SING N N 23 
ME1 C19 C18  DOUB Y N 24 
ME1 C19 H19  SING N N 25 
ME1 C21 C22  DOUB N N 26 
ME1 C21 N20  SING N N 27 
ME1 C21 H21  SING N N 28 
ME1 C22 C23  SING N N 29 
ME1 C22 H22  SING N N 30 
ME1 C24 C23  DOUB N N 31 
ME1 C24 C25  SING N N 32 
ME1 C24 H24  SING N N 33 
ME1 C4  C6   SING N N 34 
ME1 C4  S5   SING N N 35 
ME1 C6  O7   DOUB N N 36 
ME1 C6  N8   SING N N 37 
ME1 N8  HN8  SING N N 38 
ME1 N11 HN11 SING N N 39 
ME1 C17 N20  SING N N 40 
ME1 C17 C18  SING Y N 41 
ME1 C18 H18  SING N N 42 
ME1 N20 C25  SING N N 43 
ME1 C23 H23  SING N N 44 
ME1 C25 O26  DOUB 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 
ME1 SMILES           ACDLabs              10.04 O=C(NCCNC(=O)c2ccc(N1C=CC=CC1=O)cc2)c3sc(Cl)cc3                                                                                                       
ME1 InChI            InChI                1.02b InChI=1/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)/f/h21-22H 
ME1 InChIKey         InChI                1.02b UCKHUNHXYMAFQM-XBTAAFKLCJ                                                                                                                             
ME1 SMILES_CANONICAL CACTVS               3.341 Clc1sc(cc1)C(=O)NCCNC(=O)c2ccc(cc2)N3C=CC=CC3=O                                                                                                       
ME1 SMILES           CACTVS               3.341 Clc1sc(cc1)C(=O)NCCNC(=O)c2ccc(cc2)N3C=CC=CC3=O                                                                                                       
ME1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2)Cl)N3C=CC=CC3=O                                                                                                       
ME1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2)Cl)N3C=CC=CC3=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 
ME1 "SYSTEMATIC NAME" ACDLabs              10.04 5-chloro-N-[2-({[4-(2-oxopyridin-1(2H)-yl)phenyl]carbonyl}amino)ethyl]thiophene-2-carboxamide 
ME1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-chloro-N-[2-[[4-(2-oxopyridin-1-yl)phenyl]carbonylamino]ethyl]thiophene-2-carboxamide       
# 
