data_X02
# 
_chem_comp.id                                    X02 
_chem_comp.name                                  "[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-17 
_chem_comp.pdbx_modified_date                    2012-10-26 
_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                        259.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X02 
_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        3QQK 
_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 
X02 C1   C1   C 0 1 N N N 62.609 153.367 -46.975 6.435  -1.111 -0.722 C1   X02 1  
X02 C2   C2   C 0 1 N N N 62.949 154.647 -46.753 5.466  -1.214 0.154  C2   X02 2  
X02 C3   C3   C 0 1 N N N 64.277 155.221 -47.190 4.364  -0.186 0.182  C3   X02 3  
X02 N4   N4   N 0 1 N N N 64.331 155.273 -48.675 3.067  -0.856 0.060  N4   X02 4  
X02 C5   C5   C 0 1 Y N N 65.296 154.515 -49.226 1.907  -0.116 0.062  C5   X02 5  
X02 N6   N6   N 0 1 Y N N 65.594 154.522 -50.452 1.858  1.181  0.166  N6   X02 6  
X02 C7   C7   C 0 1 Y N N 66.660 153.640 -50.881 0.671  1.742  0.152  C7   X02 7  
X02 C8   C8   C 0 1 Y N N 67.144 152.947 -49.836 -0.367 0.837  0.024  C8   X02 8  
X02 S9   S9   S 0 1 Y N N 66.309 153.373 -48.305 0.337  -0.775 -0.081 S9   X02 9  
X02 N10  N10  N 0 1 N N N 67.084 153.530 -52.131 0.477  3.109  0.256  N10  X02 10 
X02 C11  C11  C 0 1 N N N 68.235 151.930 -49.875 -1.739 1.148  -0.020 C11  X02 11 
X02 C12  C12  C 0 1 Y N N 68.710 151.157 -48.649 -2.745 0.063  -0.015 C12  X02 12 
X02 C13  C13  C 0 1 Y N N 67.770 150.483 -47.799 -3.989 0.257  -0.616 C13  X02 13 
X02 C14  C14  C 0 1 Y N N 68.224 149.751 -46.661 -4.922 -0.759 -0.609 C14  X02 14 
X02 C15  C15  C 0 1 Y N N 69.614 149.685 -46.367 -4.626 -1.969 -0.006 C15  X02 15 
X02 C16  C16  C 0 1 Y N N 70.553 150.350 -47.211 -3.395 -2.168 0.592  C16  X02 16 
X02 C17  C17  C 0 1 Y N N 70.103 151.083 -48.350 -2.451 -1.162 0.586  C17  X02 17 
X02 O18  O18  O 0 1 N N N 68.775 151.684 -50.951 -2.099 2.313  -0.062 O18  X02 18 
X02 H1   H1   H 0 1 N N N 63.296 152.706 -47.483 7.224  -1.847 -0.742 H1   X02 19 
X02 H1A  H1A  H 0 1 N N N 61.649 152.998 -46.645 6.442  -0.292 -1.426 H1A  X02 20 
X02 H2   H2   H 0 1 N N N 62.247 155.290 -46.243 5.456  -2.035 0.855  H2   X02 21 
X02 H3   H3   H 0 1 N N N 64.389 156.237 -46.783 4.402  0.362  1.124  H3   X02 22 
X02 H3A  H3A  H 0 1 N N N 65.092 154.584 -46.816 4.493  0.509  -0.648 H3A  X02 23 
X02 HN4  HN4  H 0 1 N N N 63.451 154.950 -49.025 3.026  -1.822 -0.023 HN4  X02 24 
X02 HN10 HN10 H 0 0 N N N 66.557 154.145 -52.718 1.240  3.702  0.344  HN10 X02 25 
X02 HN1A HN1A H 0 0 N N N 68.052 153.775 -52.177 -0.421 3.474  0.240  HN1A X02 26 
X02 H13  H13  H 0 1 N N N 66.714 150.530 -48.022 -4.220 1.201  -1.087 H13  X02 27 
X02 H14  H14  H 0 1 N N N 67.512 149.247 -46.023 -5.885 -0.610 -1.074 H14  X02 28 
X02 H15  H15  H 0 1 N N N 69.959 149.132 -45.506 -5.360 -2.761 -0.003 H15  X02 29 
X02 H16  H16  H 0 1 N N N 71.608 150.298 -46.987 -3.170 -3.115 1.061  H16  X02 30 
X02 H17  H17  H 0 1 N N N 70.818 151.582 -48.987 -1.488 -1.320 1.050  H17  X02 31 
# 
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 
X02 C1  C2   DOUB N N 1  
X02 C2  C3   SING N N 2  
X02 C3  N4   SING N N 3  
X02 N4  C5   SING N N 4  
X02 C5  N6   DOUB Y N 5  
X02 C5  S9   SING Y N 6  
X02 N6  C7   SING Y N 7  
X02 C7  C8   DOUB Y N 8  
X02 C7  N10  SING N N 9  
X02 C8  S9   SING Y N 10 
X02 C8  C11  SING N N 11 
X02 C11 C12  SING N N 12 
X02 C11 O18  DOUB N N 13 
X02 C12 C13  DOUB Y N 14 
X02 C12 C17  SING Y N 15 
X02 C13 C14  SING Y N 16 
X02 C14 C15  DOUB Y N 17 
X02 C15 C16  SING Y N 18 
X02 C16 C17  DOUB Y N 19 
X02 C1  H1   SING N N 20 
X02 C1  H1A  SING N N 21 
X02 C2  H2   SING N N 22 
X02 C3  H3   SING N N 23 
X02 C3  H3A  SING N N 24 
X02 N4  HN4  SING N N 25 
X02 N10 HN10 SING N N 26 
X02 N10 HN1A SING N N 27 
X02 C13 H13  SING N N 28 
X02 C14 H14  SING N N 29 
X02 C15 H15  SING N N 30 
X02 C16 H16  SING N N 31 
X02 C17 H17  SING N N 32 
# 
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 
X02 SMILES           ACDLabs              12.01 "O=C(c1sc(nc1N)NC/C=C)c2ccccc2"                                                                   
X02 SMILES_CANONICAL CACTVS               3.370 "Nc1nc(NCC=C)sc1C(=O)c2ccccc2"                                                                    
X02 SMILES           CACTVS               3.370 "Nc1nc(NCC=C)sc1C(=O)c2ccccc2"                                                                    
X02 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C=CCNc1nc(c(s1)C(=O)c2ccccc2)N"                                                                  
X02 SMILES           "OpenEye OEToolkits" 1.7.0 "C=CCNc1nc(c(s1)C(=O)c2ccccc2)N"                                                                  
X02 InChI            InChI                1.03  "InChI=1S/C13H13N3OS/c1-2-8-15-13-16-12(14)11(18-13)10(17)9-6-4-3-5-7-9/h2-7H,1,8,14H2,(H,15,16)" 
X02 InChIKey         InChI                1.03  NJWGWVLFRYCKGD-UHFFFAOYSA-N                                                                       
# 
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 
X02 "SYSTEMATIC NAME" ACDLabs              12.01 "[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone" 
X02 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-phenyl-methanone"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
X02 "Create component"     2011-02-17 RCSB 
X02 "Modify aromatic_flag" 2011-06-04 RCSB 
X02 "Modify descriptor"    2011-06-04 RCSB 
X02 "Initial release"      2012-10-26 RCSB 
# 
