data_UC4
# 
_chem_comp.id                                    UC4 
_chem_comp.name                                  "1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 Cl N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         UC84 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        355.836 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UC4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RT7 
_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 
UC4 CL   CL   CL 0 0 N N N -4.423 -32.908 25.781 -2.151 -0.318 4.549  CL   UC4 1  
UC4 C1   C1   C  0 1 Y N N -2.013 -34.024 24.841 -0.628 -0.002 2.318  C1   UC4 2  
UC4 C2   C2   C  0 1 Y N N -3.292 -33.477 24.556 -1.916 -0.165 2.836  C2   UC4 3  
UC4 C3   C3   C  0 1 Y N N -3.725 -33.385 23.231 -3.003 -0.194 1.983  C3   UC4 4  
UC4 C4   C4   C  0 1 Y N N -2.944 -33.826 22.207 -2.820 -0.073 0.619  C4   UC4 5  
UC4 C5   C5   C  0 1 Y N N -1.684 -34.379 22.461 -1.542 0.083  0.095  C5   UC4 6  
UC4 C6   C6   C  0 1 Y N N -1.228 -34.459 23.778 -0.445 0.119  0.940  C6   UC4 7  
UC4 O7   O7   O  0 1 N N N -0.939 -35.291 26.558 0.374  -0.071 4.425  O7   UC4 8  
UC4 C7   C7   C  0 1 N N N -1.383 -34.234 26.204 0.535  0.035  3.226  C7   UC4 9  
UC4 O8   O8   O  0 1 N N N -1.372 -33.153 26.937 1.776  0.187  2.724  O8   UC4 10 
UC4 C8   C8   C  0 1 N N N -0.081 -32.538 27.219 2.921  0.224  3.617  C8   UC4 11 
UC4 C9   C9   C  0 1 N N N -0.127 -31.185 26.604 4.149  -0.334 2.895  C9   UC4 12 
UC4 C10  C10  C  0 1 N N N 0.061  -32.545 28.700 3.192  1.669  4.040  C10  UC4 13 
UC4 OA   OA   O  0 1 N N N -0.615 -38.054 24.313 1.532  -0.455 -5.096 OA   UC4 14 
UC4 CB   CB   C  0 1 N N N -0.707 -37.362 23.140 1.082  -0.569 -3.854 CB   UC4 15 
UC4 CC   CC   C  0 1 N N N 0.334  -36.746 22.549 -0.013 -0.066 -3.296 CC   UC4 16 
UC4 S    S    S  0 1 N N N 2.007  -37.037 23.055 -1.185 0.867  -4.229 S    UC4 17 
UC4 CD   CD   C  0 1 N N N 1.754  -37.840 24.645 -0.186 1.116  -5.734 CD   UC4 18 
UC4 CE   CE   C  0 1 N N N 0.581  -38.720 24.634 0.497  -0.226 -6.038 CE   UC4 19 
UC4 CF   CF   C  0 1 N N N -2.083 -37.426 22.676 1.945  -1.395 -2.935 CF   UC4 20 
UC4 OG   OG   O  0 1 N N N 0.998  -35.720 20.459 0.536  -0.943 -1.213 OG   UC4 21 
UC4 CG   CG   C  0 1 N N N 0.189  -35.757 21.372 -0.258 -0.297 -1.871 CG   UC4 22 
UC4 N    N    N  0 1 N N N -0.909 -34.894 21.383 -1.364 0.204  -1.287 N    UC4 23 
UC4 H3   H3   H  0 1 N N N -4.709 -32.952 22.986 -3.998 -0.316 2.385  H3   UC4 24 
UC4 H4   H4   H  0 1 N N N -3.329 -33.735 21.177 -3.674 -0.101 -0.041 H4   UC4 25 
UC4 H6   H6   H  0 1 N N N -0.227 -34.874 23.982 0.547  0.242  0.533  H6   UC4 26 
UC4 H8   H8   H  0 1 N N N 0.808  -33.061 26.798 2.713  -0.379 4.500  H8   UC4 27 
UC4 H91  1H9  H  0 1 N N N 0.860  -30.714 26.819 5.008  -0.306 3.565  H91  UC4 28 
UC4 H92  2H9  H  0 1 N N N -0.385 -31.198 25.519 3.956  -1.363 2.594  H92  UC4 29 
UC4 H93  3H9  H  0 1 N N N -0.994 -30.572 26.942 4.357  0.270  2.012  H93  UC4 30 
UC4 H101 1H10 H  0 0 N N N 1.048  -32.074 28.915 3.400  2.273  3.157  H101 UC4 31 
UC4 H102 2H10 H  0 0 N N N -0.789 -32.057 29.230 2.317  2.067  4.554  H102 UC4 32 
UC4 H103 3H10 H  0 0 N N N -0.058 -33.556 29.153 4.051  1.697  4.710  H103 UC4 33 
UC4 HD1  1HD  H  0 1 N N N 2.668  -38.388 24.972 0.565  1.887  -5.563 HD1  UC4 34 
UC4 HD2  2HD  H  0 1 N N N 1.692  -37.093 25.470 -0.832 1.401  -6.564 HD2  UC4 35 
UC4 HE1  1HE  H  0 1 N N N 0.483  -39.261 25.604 0.920  -0.198 -7.042 HE1  UC4 36 
UC4 HE2  2HE  H  0 1 N N N 0.744  -39.588 23.953 -0.235 -1.030 -5.975 HE2  UC4 37 
UC4 HF1  1HF  H  0 1 N N N -2.158 -36.860 21.717 2.813  -1.760 -3.483 HF1  UC4 38 
UC4 HF2  2HF  H  0 1 N N N -2.456 -38.472 22.586 2.275  -0.781 -2.097 HF2  UC4 39 
UC4 HF3  3HF  H  0 1 N N N -2.810 -37.069 23.442 1.369  -2.242 -2.560 HF3  UC4 40 
UC4 HN   HN   H  0 1 N N N -1.191 -34.590 20.451 -2.037 0.650  -1.825 HN   UC4 41 
# 
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 
UC4 CL  C2   SING N N 1  
UC4 C1  C2   DOUB Y N 2  
UC4 C1  C6   SING Y N 3  
UC4 C1  C7   SING N N 4  
UC4 C2  C3   SING Y N 5  
UC4 C3  C4   DOUB Y N 6  
UC4 C3  H3   SING N N 7  
UC4 C4  C5   SING Y N 8  
UC4 C4  H4   SING N N 9  
UC4 C5  C6   DOUB Y N 10 
UC4 C5  N    SING N N 11 
UC4 C6  H6   SING N N 12 
UC4 O7  C7   DOUB N N 13 
UC4 C7  O8   SING N N 14 
UC4 O8  C8   SING N N 15 
UC4 C8  C9   SING N N 16 
UC4 C8  C10  SING N N 17 
UC4 C8  H8   SING N N 18 
UC4 C9  H91  SING N N 19 
UC4 C9  H92  SING N N 20 
UC4 C9  H93  SING N N 21 
UC4 C10 H101 SING N N 22 
UC4 C10 H102 SING N N 23 
UC4 C10 H103 SING N N 24 
UC4 OA  CB   SING N N 25 
UC4 OA  CE   SING N N 26 
UC4 CB  CC   DOUB N N 27 
UC4 CB  CF   SING N N 28 
UC4 CC  S    SING N N 29 
UC4 CC  CG   SING N N 30 
UC4 S   CD   SING N N 31 
UC4 CD  CE   SING N N 32 
UC4 CD  HD1  SING N N 33 
UC4 CD  HD2  SING N N 34 
UC4 CE  HE1  SING N N 35 
UC4 CE  HE2  SING N N 36 
UC4 CF  HF1  SING N N 37 
UC4 CF  HF2  SING N N 38 
UC4 CF  HF3  SING N N 39 
UC4 OG  CG   DOUB N N 40 
UC4 CG  N    SING N N 41 
UC4 N   HN   SING N N 42 
# 
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 
UC4 SMILES           ACDLabs              10.04 O=C(C=1SCCOC=1C)Nc2cc(C(=O)OC(C)C)c(Cl)cc2                                                                                     
UC4 InChI            InChI                1.02b InChI=1/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)/f/h18H 
UC4 InChIKey         InChI                1.02b FMQGUMRNTBJHEA-GPQMBLKYCR                                                                                                      
UC4 SMILES_CANONICAL CACTVS               3.341 CC(C)OC(=O)c1cc(NC(=O)C2=C(C)OCCS2)ccc1Cl                                                                                      
UC4 SMILES           CACTVS               3.341 CC(C)OC(=O)c1cc(NC(=O)C2=C(C)OCCS2)ccc1Cl                                                                                      
UC4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(SCCO1)C(=O)Nc2ccc(c(c2)C(=O)OC(C)C)Cl                                                                                    
UC4 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(SCCO1)C(=O)Nc2ccc(c(c2)C(=O)OC(C)C)Cl                                                                                    
# 
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 
UC4 "SYSTEMATIC NAME" ACDLabs              10.04 "1-methylethyl 2-chloro-5-{[(2-methyl-5,6-dihydro-1,4-oxathiin-3-yl)carbonyl]amino}benzoate" 
UC4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "propan-2-yl 2-chloro-5-[(2-methyl-5,6-dihydro-1,4-oxathiin-3-yl)carbonylamino]benzoate"     
# 
