data_0RO
# 
_chem_comp.id                                    0RO 
_chem_comp.name                                  "4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H25 N5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-23 
_chem_comp.pdbx_modified_date                    2012-10-05 
_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                        375.555 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0RO 
_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        4GQ3 
_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 
0RO CAB CAB C 0 1 N N N -15.288 17.299 14.038 7.144  1.000  0.495  CAB 0RO 1  
0RO CAY CAY C 0 1 N N N -14.253 17.013 12.948 6.017  0.620  -0.467 CAY 0RO 2  
0RO CAC CAC C 0 1 N N N -13.274 18.164 12.814 6.588  0.061  -1.771 CAC 0RO 3  
0RO SAP SAP S 0 1 N N N -13.440 15.507 13.410 4.889  -0.583 0.308  SAP 0RO 4  
0RO CAL CAL C 0 1 N N N -14.954 16.698 11.622 5.108  1.828  -0.742 CAL 0RO 5  
0RO NAM NAM N 0 1 N N N -14.288 15.489 10.987 3.754  1.576  -0.305 NAM 0RO 6  
0RO CAR CAR C 0 1 N N N -13.498 14.836 11.862 3.455  0.449  0.234  CAR 0RO 7  
0RO NAW NAW N 0 1 N N N -12.789 13.753 11.565 2.205  0.096  0.687  NAW 0RO 8  
0RO CAI CAI C 0 1 N N N -12.948 13.076 10.215 1.966  -1.221 1.296  CAI 0RO 9  
0RO CAK CAK C 0 1 N N N -13.162 11.571 10.482 0.762  -1.867 0.602  CAK 0RO 10 
0RO CAH CAH C 0 1 N N N -11.974 13.151 12.614 1.073  1.029  0.580  CAH 0RO 11 
0RO CAJ CAJ C 0 1 N N N -11.117 12.007 12.019 -0.098 0.300  -0.087 CAJ 0RO 12 
0RO NAX NAX N 0 1 N N N -12.009 11.047 11.313 -0.380 -0.944 0.650  NAX 0RO 13 
0RO C6  C6  C 0 1 Y N N -11.942 9.702  11.579 -1.529 -1.553 0.179  C6  0RO 14 
0RO N1  N1  N 0 1 Y N N -13.107 9.091  11.261 -1.503 -2.811 -0.234 N1  0RO 15 
0RO C2  C2  C 0 1 Y N N -13.252 7.712  11.525 -2.593 -3.405 -0.687 C2  0RO 16 
0RO N3  N3  N 0 1 Y N N -12.192 6.985  12.031 -3.750 -2.788 -0.752 N3  0RO 17 
0RO C4  C4  C 0 1 Y N N -11.020 7.590  12.281 -3.876 -1.515 -0.357 C4  0RO 18 
0RO SAQ SAQ S 0 1 Y N N -9.697  6.868  12.902 -5.269 -0.444 -0.327 SAQ 0RO 19 
0RO C5  C5  C 0 1 Y N N -10.858 8.976  12.093 -2.755 -0.841 0.136  C5  0RO 20 
0RO CAE CAE C 0 1 Y N N -9.579  9.354  12.425 -3.068 0.521  0.524  CAE 0RO 21 
0RO CAS CAS C 0 1 Y N N -8.803  8.339  12.884 -4.324 0.877  0.335  CAS 0RO 22 
0RO CAG CAG C 0 1 N N N -7.323  8.367  13.353 -4.879 2.239  0.662  CAG 0RO 23 
0RO CAF CAF C 0 1 N N N -6.435  7.848  12.187 -4.739 3.153  -0.556 CAF 0RO 24 
0RO CAA CAA C 0 1 N N N -6.371  8.819  11.014 -5.303 4.536  -0.224 CAA 0RO 25 
0RO H1  H1  H 0 1 N N N -14.773 17.523 14.984 7.726  0.112  0.743  H1  0RO 26 
0RO H2  H2  H 0 1 N N N -15.903 18.162 13.742 7.792  1.738  0.023  H2  0RO 27 
0RO H3  H3  H 0 1 N N N -15.932 16.418 14.172 6.718  1.420  1.406  H3  0RO 28 
0RO H4  H4  H 0 1 N N N -12.796 18.355 13.786 5.772  -0.178 -2.453 H4  0RO 29 
0RO H5  H5  H 0 1 N N N -12.505 17.906 12.071 7.239  0.805  -2.231 H5  0RO 30 
0RO H6  H6  H 0 1 N N N -13.812 19.066 12.487 7.161  -0.842 -1.560 H6  0RO 31 
0RO H7  H7  H 0 1 N N N -14.871 17.562 10.946 5.499  2.697  -0.213 H7  0RO 32 
0RO H8  H8  H 0 1 N N N -16.016 16.479 11.809 5.104  2.035  -1.813 H8  0RO 33 
0RO H13 H13 H 0 1 N N N -12.042 13.226 9.609  2.846  -1.850 1.164  H13 0RO 34 
0RO H14 H14 H 0 1 N N N -13.817 13.492 9.685  1.755  -1.100 2.359  H14 0RO 35 
0RO H15 H15 H 0 1 N N N -14.106 11.424 11.027 1.013  -2.082 -0.436 H15 0RO 36 
0RO H16 H16 H 0 1 N N N -13.203 11.029 9.526  0.502  -2.794 1.113  H16 0RO 37 
0RO H17 H17 H 0 1 N N N -11.313 13.916 13.047 0.778  1.362  1.575  H17 0RO 38 
0RO H18 H18 H 0 1 N N N -12.630 12.746 13.399 1.363  1.890  -0.023 H18 0RO 39 
0RO H19 H19 H 0 1 N N N -10.583 11.487 12.828 -0.980 0.940  -0.075 H19 0RO 40 
0RO H20 H20 H 0 1 N N N -10.388 12.424 11.308 0.163  0.059  -1.118 H20 0RO 41 
0RO H21 H21 H 0 1 N N N -14.195 7.223  11.331 -2.530 -4.432 -1.014 H21 0RO 42 
0RO H22 H22 H 0 1 N N N -9.223  10.369 12.329 -2.326 1.197  0.924  H22 0RO 43 
0RO H23 H23 H 0 1 N N N -7.199  7.719  14.233 -5.932 2.147  0.928  H23 0RO 44 
0RO H24 H24 H 0 1 N N N -7.034  9.396  13.612 -4.328 2.664  1.501  H24 0RO 45 
0RO H25 H25 H 0 1 N N N -6.847  6.893  11.830 -3.685 3.245  -0.822 H25 0RO 46 
0RO H26 H26 H 0 1 N N N -5.415  7.688  12.567 -5.290 2.728  -1.395 H26 0RO 47 
0RO H27 H27 H 0 1 N N N -5.731  8.399  10.224 -4.752 4.961  0.615  H27 0RO 48 
0RO H28 H28 H 0 1 N N N -7.384  8.982  10.617 -5.203 5.188  -1.092 H28 0RO 49 
0RO H29 H29 H 0 1 N N N -5.952  9.777  11.354 -6.356 4.445  0.042  H29 0RO 50 
# 
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 
0RO CAI CAK SING N N 1  
0RO CAI NAW SING N N 2  
0RO CAK NAX SING N N 3  
0RO NAM CAL SING N N 4  
0RO NAM CAR DOUB N N 5  
0RO CAA CAF SING N N 6  
0RO N1  C2  DOUB Y N 7  
0RO N1  C6  SING Y N 8  
0RO NAX C6  SING N N 9  
0RO NAX CAJ SING N N 10 
0RO C2  N3  SING Y N 11 
0RO NAW CAR SING N N 12 
0RO NAW CAH SING N N 13 
0RO C6  C5  DOUB Y N 14 
0RO CAL CAY SING N N 15 
0RO CAR SAP SING N N 16 
0RO CAJ CAH SING N N 17 
0RO N3  C4  DOUB Y N 18 
0RO C5  C4  SING Y N 19 
0RO C5  CAE SING Y N 20 
0RO CAF CAG SING N N 21 
0RO C4  SAQ SING Y N 22 
0RO CAE CAS DOUB Y N 23 
0RO CAC CAY SING N N 24 
0RO CAS SAQ SING Y N 25 
0RO CAS CAG SING N N 26 
0RO CAY SAP SING N N 27 
0RO CAY CAB SING N N 28 
0RO CAB H1  SING N N 29 
0RO CAB H2  SING N N 30 
0RO CAB H3  SING N N 31 
0RO CAC H4  SING N N 32 
0RO CAC H5  SING N N 33 
0RO CAC H6  SING N N 34 
0RO CAL H7  SING N N 35 
0RO CAL H8  SING N N 36 
0RO CAI H13 SING N N 37 
0RO CAI H14 SING N N 38 
0RO CAK H15 SING N N 39 
0RO CAK H16 SING N N 40 
0RO CAH H17 SING N N 41 
0RO CAH H18 SING N N 42 
0RO CAJ H19 SING N N 43 
0RO CAJ H20 SING N N 44 
0RO C2  H21 SING N N 45 
0RO CAE H22 SING N N 46 
0RO CAG H23 SING N N 47 
0RO CAG H24 SING N N 48 
0RO CAF H25 SING N N 49 
0RO CAF H26 SING N N 50 
0RO CAA H27 SING N N 51 
0RO CAA H28 SING N N 52 
0RO CAA H29 SING N N 53 
# 
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 
0RO SMILES           ACDLabs              12.01 "N1=C(SC(C)(C)C1)N4CCN(c3ncnc2sc(cc23)CCC)CC4"                                                                              
0RO InChI            InChI                1.03  "InChI=1S/C18H25N5S2/c1-4-5-13-10-14-15(20-12-21-16(14)24-13)22-6-8-23(9-7-22)17-19-11-18(2,3)25-17/h10,12H,4-9,11H2,1-3H3" 
0RO InChIKey         InChI                1.03  SRQYLNYQAPCPIR-UHFFFAOYSA-N                                                                                                 
0RO SMILES_CANONICAL CACTVS               3.370 "CCCc1sc2ncnc(N3CCN(CC3)C4=NCC(C)(C)S4)c2c1"                                                                                
0RO SMILES           CACTVS               3.370 "CCCc1sc2ncnc(N3CCN(CC3)C4=NCC(C)(C)S4)c2c1"                                                                                
0RO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1cc2c(ncnc2s1)N3CCN(CC3)C4=NCC(S4)(C)C"                                                                                
0RO SMILES           "OpenEye OEToolkits" 1.7.6 "CCCc1cc2c(ncnc2s1)N3CCN(CC3)C4=NCC(S4)(C)C"                                                                                
# 
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 
0RO "SYSTEMATIC NAME" ACDLabs              12.01 "4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine" 
0RO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-propyl-thieno[2,3-d]pyrimidine"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0RO "Create component" 2012-08-23 RCSB 
0RO "Modify formula"   2012-09-04 RCSB 
0RO "Modify name"      2012-09-04 RCSB 
0RO "Modify formula"   2012-10-04 RCSB 
0RO "Modify name"      2012-10-04 RCSB 
0RO "Initial release"  2012-10-05 RCSB 
# 
