data_CMW
# 
_chem_comp.id                                    CMW 
_chem_comp.name                                  "3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C16 H19 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-12 
_chem_comp.pdbx_modified_date                    2009-01-16 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        349.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CMW 
_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        2W0B 
_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 
CMW O4   O4   O 0 1 N N N -14.918 -0.871 68.753 -14.918 -0.871 68.753 O4   CMW 1  
CMW C6   C6   C 0 1 N N N -15.542 -1.731 68.144 -15.542 -1.731 68.144 C6   CMW 2  
CMW N2   N2   N 0 1 N N N -15.228 -2.142 66.931 -15.228 -2.142 66.931 N2   CMW 3  
CMW C5   C5   C 0 1 Y N N -15.845 -3.168 66.211 -15.845 -3.168 66.211 C5   CMW 4  
CMW C4   C4   C 0 1 Y N N -15.481 -3.318 64.887 -15.481 -3.318 64.887 C4   CMW 5  
CMW C3   C3   C 0 1 Y N N -15.988 -4.360 64.107 -15.988 -4.360 64.107 C3   CMW 6  
CMW N1   N1   N 0 1 Y N N -16.810 -5.259 64.639 -16.810 -5.259 64.639 N1   CMW 7  
CMW C2   C2   C 0 1 Y N N -17.169 -5.148 65.940 -17.169 -5.148 65.940 C2   CMW 8  
CMW C1   C1   C 0 1 Y N N -16.700 -4.117 66.763 -16.700 -4.117 66.763 C1   CMW 9  
CMW O1   O1   O 0 1 N N N -16.722 -2.274 68.730 -16.722 -2.274 68.730 O1   CMW 10 
CMW C7   C7   C 0 1 N N N -17.079 -1.834 70.050 -17.079 -1.834 70.050 C7   CMW 11 
CMW C8   C8   C 0 1 N N N -18.467 -2.359 70.366 -18.467 -2.359 70.366 C8   CMW 12 
CMW C9   C9   C 0 1 N N N -18.482 -3.883 70.291 -18.482 -3.883 70.291 C9   CMW 13 
CMW N3   N3   N 0 1 N N N -19.872 -4.297 70.377 -19.872 -4.297 70.377 N3   CMW 14 
CMW S    S    S 0 1 N N N -20.630 -4.808 69.155 -20.630 -4.808 69.155 S    CMW 15 
CMW O3   O3   O 0 1 N N N -21.822 -5.493 69.685 -21.822 -5.493 69.685 O3   CMW 16 
CMW O2   O2   O 0 1 N N N -19.761 -5.647 68.301 -19.761 -5.647 68.301 O2   CMW 17 
CMW C10  C10  C 0 1 Y N N -21.047 -3.512 68.286 -21.047 -3.512 68.286 C10  CMW 18 
CMW C16  C16  C 0 1 Y N N -20.434 -3.259 67.062 -20.434 -3.259 67.062 C16  CMW 19 
CMW C15  C15  C 0 1 Y N N -20.811 -2.112 66.382 -20.811 -2.112 66.382 C15  CMW 20 
CMW C13  C13  C 0 1 Y N N -21.780 -1.281 66.937 -21.780 -1.281 66.937 C13  CMW 21 
CMW C14  C14  C 0 1 N N N -22.186 -0.041 66.186 -22.186 -0.041 66.186 C14  CMW 22 
CMW C12  C12  C 0 1 Y N N -22.323 -1.558 68.081 -22.323 -1.558 68.081 C12  CMW 23 
CMW C11  C11  C 0 1 Y N N -21.995 -2.608 68.762 -21.995 -2.608 68.762 C11  CMW 24 
CMW H2   H2   H 0 1 N N N -14.470 -1.671 66.480 -14.470 -1.671 66.480 H2   CMW 25 
CMW H4   H4   H 0 1 N N N -14.790 -2.615 64.446 -14.790 -2.615 64.446 H4   CMW 26 
CMW H1   H1   H 0 1 N N N -16.994 -4.060 67.800 -16.994 -4.060 67.800 H1   CMW 27 
CMW H3   H3   H 0 1 N N N -15.711 -4.436 63.066 -15.711 -4.436 63.066 H3   CMW 28 
CMW HA   HA   H 0 1 N N N -17.842 -5.882 66.358 -17.842 -5.882 66.358 HA   CMW 29 
CMW H71C H71C H 0 0 N N N -16.356 -2.223 70.782 -16.356 -2.223 70.782 H71C CMW 30 
CMW H72C H72C H 0 0 N N N -17.069 -0.735 70.099 -17.069 -0.735 70.099 H72C CMW 31 
CMW H81C H81C H 0 0 N N N -18.752 -2.043 71.380 -18.752 -2.043 71.380 H81C CMW 32 
CMW H82C H82C H 0 0 N N N -19.180 -1.955 69.632 -19.180 -1.956 69.632 H82C CMW 33 
CMW H91C H91C H 0 0 N N N -18.040 -4.223 69.343 -18.040 -4.223 69.343 H91C CMW 34 
CMW H92C H92C H 0 0 N N N -17.891 -4.322 71.108 -17.891 -4.322 71.108 H92C CMW 35 
CMW HB   HB   H 0 1 N N N -19.889 -5.047 71.038 -19.889 -5.047 71.038 HB   CMW 36 
CMW H16  H16  H 0 1 N N N -19.692 -3.932 66.657 -19.692 -3.932 66.657 H16  CMW 37 
CMW H11  H11  H 0 1 N N N -22.465 -2.787 69.718 -22.465 -2.787 69.718 H11  CMW 38 
CMW H15  H15  H 0 1 N N N -20.358 -1.866 65.433 -20.358 -1.866 65.433 H15  CMW 39 
CMW H141 H141 H 0 0 N N N -22.285 0.799  66.890 -22.285 0.799  66.890 H141 CMW 40 
CMW H142 H142 H 0 0 N N N -21.420 0.199  65.434 -21.420 0.199  65.434 H142 CMW 41 
CMW H143 H143 H 0 0 N N N -23.150 -0.215 65.685 -23.150 -0.215 65.685 H143 CMW 42 
CMW H12  H12  H 0 1 N N N -23.073 -0.891 68.478 -23.073 -0.891 68.479 H12  CMW 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 
CMW O4  C6   DOUB N N 1  
CMW C6  N2   SING N N 2  
CMW C6  O1   SING N N 3  
CMW N2  C5   SING N N 4  
CMW C5  C4   SING N N 5  
CMW C5  C1   DOUB Y N 6  
CMW C4  C3   DOUB Y N 7  
CMW C3  N1   SING Y N 8  
CMW N1  C2   DOUB N N 9  
CMW C2  C1   SING Y N 10 
CMW O1  C7   SING N N 11 
CMW C7  C8   SING Y N 12 
CMW C8  C9   SING Y N 13 
CMW C9  N3   SING N N 14 
CMW N3  S    SING N N 15 
CMW S   O3   DOUB N N 16 
CMW S   O2   DOUB N N 17 
CMW S   C10  SING N N 18 
CMW C10 C16  SING N N 19 
CMW C10 C11  DOUB N N 20 
CMW C16 C15  DOUB N N 21 
CMW C15 C13  SING N N 22 
CMW C13 C14  SING N N 23 
CMW C13 C12  DOUB N N 24 
CMW C12 C11  SING N N 25 
CMW N2  H2   SING N N 26 
CMW C4  H4   SING N N 27 
CMW C1  H1   SING N N 28 
CMW C3  H3   SING N N 29 
CMW C2  HA   SING N N 30 
CMW C7  H71C SING Y N 31 
CMW C7  H72C SING Y N 32 
CMW C8  H81C SING Y N 33 
CMW C8  H82C SING N N 34 
CMW C9  H91C SING Y N 35 
CMW C9  H92C SING N N 36 
CMW N3  HB   SING N N 37 
CMW C16 H16  SING Y N 38 
CMW C11 H11  SING N N 39 
CMW C15 H15  SING N N 40 
CMW C14 H141 SING N N 41 
CMW C14 H142 SING Y N 42 
CMW C14 H143 SING N N 43 
CMW C12 H12  SING N N 44 
# 
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 
CMW SMILES           ACDLabs              10.04 O=C(OCCCNS(=O)(=O)c1ccc(cc1)C)Nc2ccncc2                                                                                                   
CMW InChI            InChI                1.02b InChI=1/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)/f/h19H 
CMW InChIKey         InChI                1.02b ITYCDQJBLCTIID-LILDFLRNCT                                                                                                                 
CMW SMILES_CANONICAL CACTVS               3.341 Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2                                                                                                 
CMW SMILES           CACTVS               3.341 Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2                                                                                                 
CMW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2                                                                                                   
CMW SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2                                                                                                   
# 
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 
CMW "SYSTEMATIC NAME" ACDLabs              10.04 "3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate" 
CMW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate" 
# 
