data_UC2
# 
_chem_comp.id                                    UC2 
_chem_comp.name                                  N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-METHYL-3-FURAN-CARBOTHIAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 Cl N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         UC10 
_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                        350.863 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UC2 
_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        1RT5 
_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 
UC2 O7  O7  O  0 1 Y N N 1.388  -37.479 25.075 6.581  -0.965 -0.325 O7  UC2 1  
UC2 C8  C8  C  0 1 Y N N 1.577  -36.881 23.819 5.345  -1.172 0.141  C8  UC2 2  
UC2 C9  C9  C  0 1 Y N N 0.413  -36.745 23.163 4.567  -0.108 -0.211 C9  UC2 3  
UC2 C10 C10 C  0 1 Y N N -0.630 -37.307 24.088 5.455  0.804  -0.948 C10 UC2 4  
UC2 C11 C11 C  0 1 Y N N 0.019  -37.716 25.185 6.657  0.208  -0.974 C11 UC2 5  
UC2 CA  CA  C  0 1 N N N 3.022  -36.522 23.466 4.887  -2.379 0.919  CA  UC2 6  
UC2 C   C   C  0 1 N N N 0.274  -36.178 21.763 3.140  0.090  0.090  C   UC2 7  
UC2 S   S   S  0 1 N N N 1.484  -36.334 20.610 2.277  -1.100 0.967  S   UC2 8  
UC2 N   N   N  0 1 N N N -0.885 -35.509 21.401 2.512  1.209  -0.324 N   UC2 9  
UC2 C1  C1  C  0 1 Y N N -1.792 -34.868 22.279 1.132  1.344  -0.143 C1  UC2 10 
UC2 C2  C2  C  0 1 Y N N -1.484 -34.580 23.602 0.292  0.269  -0.387 C2  UC2 11 
UC2 C3  C3  C  0 1 Y N N -2.427 -34.001 24.433 -1.084 0.407  -0.199 C3  UC2 12 
UC2 C4  C4  C  0 1 Y N N -3.689 -33.698 23.937 -1.606 1.633  0.222  C4  UC2 13 
UC2 C5  C5  C  0 1 Y N N -3.994 -33.969 22.604 -0.760 2.700  0.457  C5  UC2 14 
UC2 C6  C6  C  0 1 Y N N -3.059 -34.547 21.786 0.602  2.560  0.276  C6  UC2 15 
UC2 CL  CL  CL 0 0 N N N -4.901 -33.082 24.946 -3.318 1.815  0.451  CL  UC2 16 
UC2 CB  CB  C  0 1 N N N -2.076 -33.727 25.823 -1.984 -0.735 -0.451 CB  UC2 17 
UC2 NC  NC  N  0 1 N N N -0.738 -33.383 26.071 -3.260 -0.602 -0.282 NC  UC2 18 
UC2 OD  OD  O  0 1 N N N -0.364 -33.157 27.142 -4.123 -1.698 -0.524 OD  UC2 19 
UC2 CE  CE  C  0 1 N N N 1.028  -33.237 27.263 -5.451 -1.244 -0.253 CE  UC2 20 
UC2 CF  CF  C  0 1 N N N 1.367  -33.164 28.701 -5.789 -0.073 -1.177 CF  UC2 21 
UC2 CG  CG  C  0 1 N N N 1.670  -32.106 26.537 -6.440 -2.387 -0.496 CG  UC2 22 
UC2 CH  CH  C  0 1 N N N 1.529  -34.520 26.705 -5.547 -0.789 1.204  CH  UC2 23 
UC2 H10 H10 H  0 1 N N N -1.722 -37.405 23.976 5.192  1.757  -1.382 H10 UC2 24 
UC2 H11 H11 H  0 1 N N N -0.494 -38.176 26.045 7.544  0.607  -1.443 H11 UC2 25 
UC2 HA1 1HA H  0 1 N N N 3.172  -36.047 22.468 5.723  -3.067 1.047  HA1 UC2 26 
UC2 HA2 2HA H  0 1 N N N 3.459  -35.877 24.263 4.522  -2.065 1.896  HA2 UC2 27 
UC2 HA3 3HA H  0 1 N N N 3.671  -37.423 23.559 4.085  -2.879 0.375  HA3 UC2 28 
UC2 HN  HN  H  0 1 N N N -1.088 -35.486 20.401 3.018  1.920  -0.749 HN  UC2 29 
UC2 H2  H2  H  0 1 N N N -0.480 -34.813 23.996 0.702  -0.675 -0.713 H2  UC2 30 
UC2 H5  H5  H  0 1 N N N -4.987 -33.723 22.191 -1.166 3.646  0.783  H5  UC2 31 
UC2 H6  H6  H  0 1 N N N -3.325 -34.752 20.735 1.258  3.397  0.462  H6  UC2 32 
UC2 HB  HB  H  0 1 N N N -2.796 -33.778 26.656 -1.578 -1.681 -0.777 HB  UC2 33 
UC2 HF1 1HF H  0 1 N N N 2.476  -33.227 28.797 -5.720 -0.397 -2.215 HF1 UC2 34 
UC2 HF2 2HF H  0 1 N N N 0.942  -32.261 29.199 -6.801 0.273  -0.970 HF2 UC2 35 
UC2 HF3 3HF H  0 1 N N N 0.836  -33.933 29.308 -5.084 0.741  -1.004 HF3 UC2 36 
UC2 HG1 1HG H  0 1 N N N 2.779  -32.169 26.633 -6.199 -3.222 0.162  HG1 UC2 37 
UC2 HG2 2HG H  0 1 N N N 1.345  -32.056 25.471 -7.453 -2.041 -0.290 HG2 UC2 38 
UC2 HG3 3HG H  0 1 N N N 1.277  -31.117 26.873 -6.371 -2.711 -1.535 HG3 UC2 39 
UC2 HH1 1HH H  0 1 N N N 2.638  -34.583 26.801 -4.843 0.025  1.378  HH1 UC2 40 
UC2 HH2 2HH H  0 1 N N N 1.022  -35.398 27.168 -6.560 -0.443 1.411  HH2 UC2 41 
UC2 HH3 3HH H  0 1 N N N 1.195  -34.671 25.651 -5.307 -1.624 1.863  HH3 UC2 42 
# 
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 
UC2 O7  C8  SING Y N 1  
UC2 O7  C11 SING Y N 2  
UC2 C8  C9  DOUB Y N 3  
UC2 C8  CA  SING N N 4  
UC2 C9  C10 SING Y N 5  
UC2 C9  C   SING N N 6  
UC2 C10 C11 DOUB Y N 7  
UC2 C10 H10 SING N N 8  
UC2 C11 H11 SING N N 9  
UC2 CA  HA1 SING N N 10 
UC2 CA  HA2 SING N N 11 
UC2 CA  HA3 SING N N 12 
UC2 C   S   DOUB N N 13 
UC2 C   N   SING N N 14 
UC2 N   C1  SING N N 15 
UC2 N   HN  SING N N 16 
UC2 C1  C2  DOUB Y N 17 
UC2 C1  C6  SING Y N 18 
UC2 C2  C3  SING Y N 19 
UC2 C2  H2  SING N N 20 
UC2 C3  C4  DOUB Y N 21 
UC2 C3  CB  SING N N 22 
UC2 C4  C5  SING Y N 23 
UC2 C4  CL  SING N N 24 
UC2 C5  C6  DOUB Y N 25 
UC2 C5  H5  SING N N 26 
UC2 C6  H6  SING N N 27 
UC2 CB  NC  DOUB N E 28 
UC2 CB  HB  SING N N 29 
UC2 NC  OD  SING N N 30 
UC2 OD  CE  SING N N 31 
UC2 CE  CF  SING N N 32 
UC2 CE  CG  SING N N 33 
UC2 CE  CH  SING N N 34 
UC2 CF  HF1 SING N N 35 
UC2 CF  HF2 SING N N 36 
UC2 CF  HF3 SING N N 37 
UC2 CG  HG1 SING N N 38 
UC2 CG  HG2 SING N N 39 
UC2 CG  HG3 SING N N 40 
UC2 CH  HH1 SING N N 41 
UC2 CH  HH2 SING N N 42 
UC2 CH  HH3 SING N N 43 
# 
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 
UC2 SMILES           ACDLabs              10.04 S=C(Nc1cc(\C=N\OC(C)(C)C)c(Cl)cc1)c2c(occ2)C                                                                                   
UC2 InChI            InChI                1.02b InChI=1/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+/f/h20H 
UC2 InChIKey         InChI                1.02b PLGIIOKXCKDKEU-TWVKNZETDH                                                                                                      
UC2 SMILES_CANONICAL CACTVS               3.341 Cc1occc1C(=S)Nc2ccc(Cl)c(\C=N\OC(C)(C)C)c2                                                                                     
UC2 SMILES           CACTVS               3.341 Cc1occc1C(=S)Nc2ccc(Cl)c(C=NOC(C)(C)C)c2                                                                                       
UC2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(cco1)C(=S)Nc2ccc(c(c2)\C=N\OC(C)(C)C)Cl                                                                                   
UC2 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(cco1)C(=S)Nc2ccc(c(c2)C=NOC(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 
UC2 "SYSTEMATIC NAME" ACDLabs              10.04 N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl}-2-methylfuran-3-carbothioamide             
UC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-chloro-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methyl-furan-3-carbothioamide 
# 
