data_UC1
# 
_chem_comp.id                                    UC1 
_chem_comp.name                                  "2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 Cl N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         UC781 
_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                        335.848 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UC1 
_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        1RT4 
_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 
UC1 C2  C2  C  0 1 Y N N -1.683 -34.756 23.846 0.048  -0.486 0.966  C2  UC1 1  
UC1 C4  C4  C  0 1 Y N N -3.853 -33.743 24.146 2.243  -0.238 1.910  C4  UC1 2  
UC1 C5  C5  C  0 1 Y N N -4.090 -33.863 22.778 2.797  -0.307 0.645  C5  UC1 3  
UC1 C6  C6  C  0 1 Y N N -3.151 -34.427 21.960 1.983  -0.459 -0.460 C6  UC1 4  
UC1 O7  O7  O  0 1 Y N N 1.361  -37.803 24.938 -1.526 -0.160 -5.812 O7  UC1 5  
UC1 C8  C8  C  0 1 Y N N 1.493  -37.117 23.708 -0.625 0.361  -4.973 C8  UC1 6  
UC1 C9  C9  C  0 1 Y N N 0.299  -36.891 23.140 -0.752 -0.258 -3.765 C9  UC1 7  
UC1 C10 C10 C  0 1 Y N N -0.703 -37.491 24.090 -1.845 -1.228 -3.930 C10 UC1 8  
UC1 C11 C11 C  0 1 Y N N 0.002  -38.004 25.115 -2.259 -1.104 -5.200 C11 UC1 9  
UC1 CA  CA  C  0 1 N N N 2.920  -36.773 23.291 0.368  1.442  -5.309 CA  UC1 10 
UC1 C   C   C  0 1 N N N 0.106  -36.220 21.792 0.035  -0.005 -2.547 C   UC1 11 
UC1 S   S   S  0 1 N N N 1.191  -36.445 20.517 1.274  1.176  -2.560 S   UC1 12 
UC1 N   N   N  0 1 N N N -1.034 -35.456 21.543 -0.218 -0.703 -1.422 N   UC1 13 
UC1 C1  C1  C  0 1 Y N N -1.935 -34.887 22.481 0.605  -0.549 -0.303 C1  UC1 14 
UC1 C3  C3  C  0 1 Y N N -2.642 -34.186 24.688 0.867  -0.333 2.073  C3  UC1 15 
UC1 CL  CL  CL 0 0 N N N -5.096 -33.105 25.128 3.269  -0.046 3.297  CL  UC1 16 
UC1 OB  OB  O  0 1 N N N -2.412 -34.086 26.050 0.324  -0.270 3.317  OB  UC1 17 
UC1 CC  CC  C  0 1 N N N -1.306 -34.801 26.653 -1.090 -0.389 3.157  CC  UC1 18 
UC1 CD  CD  C  0 1 N N N -0.013 -34.099 26.282 -1.756 -0.326 4.508  CD  UC1 19 
UC1 CE  CE  C  0 1 N N N 0.541  -33.100 26.972 -2.831 0.403  4.675  CE  UC1 20 
UC1 CF  CF  C  0 1 N N N 1.808  -32.451 26.556 -3.505 0.454  6.022  CF  UC1 21 
UC1 CG  CG  C  0 1 N N N -0.055 -32.557 28.218 -3.393 1.192  3.521  CG  UC1 22 
UC1 H2  H2  H  0 1 N N N -0.722 -35.104 24.260 -1.022 -0.556 1.091  H2  UC1 23 
UC1 H5  H5  H  0 1 N N N -5.035 -33.506 22.335 3.867  -0.238 0.520  H5  UC1 24 
UC1 H6  H6  H  0 1 N N N -3.373 -34.510 20.883 2.417  -0.508 -1.448 H6  UC1 25 
UC1 H10 H10 H  0 1 N N N -1.803 -37.547 24.041 -2.235 -1.902 -3.182 H10 UC1 26 
UC1 H11 H11 H  0 1 N N N -0.465 -38.514 25.974 -3.055 -1.673 -5.658 H11 UC1 27 
UC1 HA1 1HA H  0 1 N N N 3.024  -36.232 22.321 0.243  1.741  -6.350 HA1 UC1 28 
UC1 HA2 2HA H  0 1 N N N 3.425  -36.199 24.102 0.201  2.303  -4.662 HA2 UC1 29 
UC1 HA3 3HA H  0 1 N N N 3.545  -37.695 23.280 1.380  1.066  -5.159 HA3 UC1 30 
UC1 HN  HN  H  0 1 N N N -1.232 -35.293 20.555 -0.972 -1.312 -1.389 HN  UC1 31 
UC1 HC1 1HC H  0 1 N N N -1.425 -34.920 27.755 -1.323 -1.341 2.681  HC1 UC1 32 
UC1 HC2 2HC H  0 1 N N N -1.297 -35.882 26.380 -1.455 0.427  2.534  HC2 UC1 33 
UC1 HD  HD  H  0 1 N N N 0.601  -34.345 25.399 -1.347 -0.883 5.337  HD  UC1 34 
UC1 HF1 1HF H  0 1 N N N 2.270  -31.616 27.132 -4.376 1.107  5.968  HF1 UC1 35 
UC1 HF2 2HF H  0 1 N N N 2.576  -33.251 26.446 -3.821 -0.548 6.308  HF2 UC1 36 
UC1 HF3 3HF H  0 1 N N N 1.678  -32.103 25.504 -2.806 0.840  6.764  HF3 UC1 37 
UC1 HG1 1HG H  0 1 N N N 0.407  -31.722 28.794 -3.572 0.525  2.678  HG1 UC1 38 
UC1 HG2 2HG H  0 1 N N N -1.105 -32.262 27.986 -4.331 1.657  3.822  HG2 UC1 39 
UC1 HG3 3HG H  0 1 N N N -0.197 -33.410 28.920 -2.682 1.964  3.228  HG3 UC1 40 
# 
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 
UC1 C2  C1  DOUB Y N 1  
UC1 C2  C3  SING Y N 2  
UC1 C2  H2  SING N N 3  
UC1 C4  C5  SING Y N 4  
UC1 C4  C3  DOUB Y N 5  
UC1 C4  CL  SING N N 6  
UC1 C5  C6  DOUB Y N 7  
UC1 C5  H5  SING N N 8  
UC1 C6  C1  SING Y N 9  
UC1 C6  H6  SING N N 10 
UC1 O7  C8  SING Y N 11 
UC1 O7  C11 SING Y N 12 
UC1 C8  C9  DOUB Y N 13 
UC1 C8  CA  SING N N 14 
UC1 C9  C10 SING Y N 15 
UC1 C9  C   SING N N 16 
UC1 C10 C11 DOUB Y N 17 
UC1 C10 H10 SING N N 18 
UC1 C11 H11 SING N N 19 
UC1 CA  HA1 SING N N 20 
UC1 CA  HA2 SING N N 21 
UC1 CA  HA3 SING N N 22 
UC1 C   S   DOUB N N 23 
UC1 C   N   SING N N 24 
UC1 N   C1  SING N N 25 
UC1 N   HN  SING N N 26 
UC1 C3  OB  SING N N 27 
UC1 OB  CC  SING N N 28 
UC1 CC  CD  SING N N 29 
UC1 CC  HC1 SING N N 30 
UC1 CC  HC2 SING N N 31 
UC1 CD  CE  DOUB N N 32 
UC1 CD  HD  SING N N 33 
UC1 CE  CF  SING N N 34 
UC1 CE  CG  SING N N 35 
UC1 CF  HF1 SING N N 36 
UC1 CF  HF2 SING N N 37 
UC1 CF  HF3 SING N N 38 
UC1 CG  HG1 SING N N 39 
UC1 CG  HG2 SING N N 40 
UC1 CG  HG3 SING N N 41 
# 
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 
UC1 SMILES           ACDLabs              10.04 S=C(Nc1ccc(Cl)c(OC\C=C(/C)C)c1)c2c(occ2)C                                                                                  
UC1 InChI            InChI                1.02b InChI=1/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)/f/h19H 
UC1 InChIKey         InChI                1.02b YZHIXLCGPOTQNB-LILDFLRNCS                                                                                                  
UC1 SMILES_CANONICAL CACTVS               3.341 CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl                                                                                        
UC1 SMILES           CACTVS               3.341 CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl                                                                                        
UC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl                                                                                    
UC1 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(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 
UC1 "SYSTEMATIC NAME" ACDLabs              10.04 N-{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl}-2-methylfuran-3-carbothioamide 
UC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-2-methyl-furan-3-carbothioamide       
# 
