data_NR9
# 
_chem_comp.id                                    NR9 
_chem_comp.name                                  "(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H13 N3 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-07-02 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        351.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NR9 
_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        3NR9 
_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 
NR9 CAA  CAA  C 0 1 Y N N 72.249 -26.544 45.407 4.487  1.578  -0.584 CAA  NR9 1  
NR9 CAB  CAB  C 0 1 Y N N 70.920 -26.394 45.744 3.212  1.245  -0.084 CAB  NR9 2  
NR9 CAC  CAC  C 0 1 Y N N 70.437 -25.166 46.137 2.934  -0.056 0.317  CAC  NR9 3  
NR9 CAD  CAD  C 0 1 Y N N 73.133 -25.472 45.448 5.463  0.642  -0.682 CAD  NR9 4  
NR9 CAE  CAE  C 0 1 Y N N 72.655 -24.238 45.842 5.213  -0.686 -0.284 CAE  NR9 5  
NR9 CAF  CAF  C 0 1 Y N N 71.314 -24.091 46.179 3.934  -1.033 0.221  CAF  NR9 6  
NR9 NAG  NAG  N 0 1 Y N N 73.498 -23.205 45.875 6.165  -1.618 -0.376 NAG  NR9 7  
NR9 CAH  CAH  C 0 1 Y N N 73.068 -22.013 46.233 5.945  -2.858 -0.009 CAH  NR9 8  
NR9 CAI  CAI  C 0 1 Y N N 70.854 -22.853 46.571 3.694  -2.364 0.617  CAI  NR9 9  
NR9 CAJ  CAJ  C 0 1 Y N N 71.743 -21.801 46.592 4.712  -3.266 0.494  CAJ  NR9 10 
NR9 CAK  CAK  C 0 1 N N N 70.141 -27.525 45.693 2.172  2.278  0.013  CAK  NR9 11 
NR9 CAL  CAL  C 0 1 N N N 68.770 -27.577 45.467 0.864  1.921  0.067  CAL  NR9 12 
NR9 CAM  CAM  C 0 1 N N N 68.074 -28.757 45.178 -0.307 2.783  0.302  CAM  NR9 13 
NR9 NAN  NAN  N 0 1 N N N 66.750 -28.579 45.003 -1.461 2.153  0.300  NAN  NR9 14 
NR9 CAO  CAO  C 0 1 N N N 66.370 -27.307 45.144 -1.510 0.857  0.098  CAO  NR9 15 
NR9 SAP  SAP  S 0 1 N N N 67.681 -26.314 45.508 0.158  0.305  -0.138 SAP  NR9 16 
NR9 OAQ  OAQ  O 0 1 N N N 68.617 -29.872 45.073 -0.214 3.986  0.485  OAQ  NR9 17 
NR9 NAR  NAR  N 0 1 N N N 65.126 -26.893 44.984 -2.637 0.079  0.071  NAR  NR9 18 
NR9 CAS  CAS  C 0 1 N N N 64.879 -25.529 44.532 -3.953 0.688  0.279  CAS  NR9 19 
NR9 CAT  CAT  C 0 1 Y N N 63.917 -24.899 45.506 -5.017 -0.375 0.201  CAT  NR9 20 
NR9 SAU  SAU  S 0 1 Y N N 64.445 -24.123 46.930 -5.852 -0.868 -1.266 SAU  NR9 21 
NR9 CAV  CAV  C 0 1 Y N N 62.865 -23.739 47.399 -6.796 -2.049 -0.368 CAV  NR9 22 
NR9 CAW  CAW  C 0 1 Y N N 62.011 -24.226 46.465 -6.451 -2.012 0.920  CAW  NR9 23 
NR9 CAX  CAX  C 0 1 Y N N 62.575 -24.861 45.426 -5.465 -1.092 1.233  CAX  NR9 24 
NR9 HAA  HAA  H 0 1 N N N 72.611 -27.516 45.105 4.688  2.592  -0.896 HAA  NR9 25 
NR9 HAC  HAC  H 0 1 N N N 69.399 -25.042 46.407 1.957  -0.311 0.700  HAC  NR9 26 
NR9 HAD  HAD  H 0 1 N N N 74.171 -25.601 45.178 6.434  0.915  -1.067 HAD  NR9 27 
NR9 HAH  HAH  H 0 1 N N N 73.759 -21.183 46.248 6.741  -3.582 -0.099 HAH  NR9 28 
NR9 HAI  HAI  H 0 1 N N N 69.822 -22.711 46.855 2.731  -2.663 1.005  HAI  NR9 29 
NR9 HAJ  HAJ  H 0 1 N N N 71.411 -20.816 46.886 4.561  -4.295 0.788  HAJ  NR9 30 
NR9 HAK  HAK  H 0 1 N N N 70.644 -28.469 45.844 2.448  3.322  0.041  HAK  NR9 31 
NR9 HNAR HNAR H 0 0 N N N 64.361 -27.509 45.171 -2.563 -0.875 -0.086 HNAR NR9 32 
NR9 HAS  HAS  H 0 1 N N N 65.821 -24.961 44.508 -3.983 1.162  1.260  HAS  NR9 33 
NR9 HASA HASA H 0 0 N N N 64.445 -25.537 43.521 -4.131 1.439  -0.492 HASA NR9 34 
NR9 HAV  HAV  H 0 1 N N N 62.584 -23.198 48.291 -7.542 -2.705 -0.794 HAV  NR9 35 
NR9 HAW  HAW  H 0 1 N N N 60.941 -24.110 46.552 -6.903 -2.654 1.662  HAW  NR9 36 
NR9 HAX  HAX  H 0 1 N N N 62.012 -25.295 44.613 -5.090 -0.962 2.237  HAX  NR9 37 
# 
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 
NR9 CAA CAD  DOUB Y N 1  
NR9 CAA CAB  SING Y N 2  
NR9 CAA HAA  SING N N 3  
NR9 CAK CAB  SING N N 4  
NR9 CAB CAC  DOUB Y N 5  
NR9 CAC CAF  SING Y N 6  
NR9 CAC HAC  SING N N 7  
NR9 CAD CAE  SING Y N 8  
NR9 CAD HAD  SING N N 9  
NR9 CAE NAG  DOUB Y N 10 
NR9 CAE CAF  SING Y N 11 
NR9 CAF CAI  DOUB Y N 12 
NR9 NAG CAH  SING Y N 13 
NR9 CAH CAJ  DOUB Y N 14 
NR9 CAH HAH  SING N N 15 
NR9 CAI CAJ  SING Y N 16 
NR9 CAI HAI  SING N N 17 
NR9 CAJ HAJ  SING N N 18 
NR9 CAL CAK  DOUB N N 19 
NR9 CAK HAK  SING N Z 20 
NR9 CAM CAL  SING N N 21 
NR9 CAL SAP  SING N N 22 
NR9 NAN CAM  SING N N 23 
NR9 OAQ CAM  DOUB N N 24 
NR9 NAN CAO  DOUB N N 25 
NR9 NAR CAO  SING N N 26 
NR9 CAO SAP  SING N N 27 
NR9 CAS NAR  SING N N 28 
NR9 NAR HNAR SING N N 29 
NR9 CAS CAT  SING N N 30 
NR9 CAS HAS  SING N N 31 
NR9 CAS HASA SING N N 32 
NR9 CAX CAT  DOUB Y N 33 
NR9 CAT SAU  SING Y N 34 
NR9 SAU CAV  SING Y N 35 
NR9 CAW CAV  DOUB Y N 36 
NR9 CAV HAV  SING N N 37 
NR9 CAX CAW  SING Y N 38 
NR9 CAW HAW  SING N N 39 
NR9 CAX HAX  SING N N 40 
# 
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 
NR9 SMILES           ACDLabs              12.01 "O=C1N=C(S/C1=C\c3cc2cccnc2cc3)NCc4sccc4"                                                                                           
NR9 SMILES_CANONICAL CACTVS               3.370 "O=C\1N=C(NCc2sccc2)SC\1=C\c3ccc4ncccc4c3"                                                                                          
NR9 SMILES           CACTVS               3.370 "O=C1N=C(NCc2sccc2)SC1=Cc3ccc4ncccc4c3"                                                                                             
NR9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2cc(ccc2nc1)/C=C\3/C(=O)N=C(S3)NCc4cccs4"                                                                                      
NR9 SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc2cc(ccc2nc1)C=C3C(=O)N=C(S3)NCc4cccs4"                                                                                         
NR9 InChI            InChI                1.03  "InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10-" 
NR9 InChIKey         InChI                1.03  XOLMRFUGOINFDQ-YBEGLDIGSA-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 
NR9 "SYSTEMATIC NAME" ACDLabs              12.01 "(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one" 
NR9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-one"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NR9 "Create component"     2010-07-02 RCSB 
NR9 "Modify aromatic_flag" 2011-06-04 RCSB 
NR9 "Modify descriptor"    2011-06-04 RCSB 
# 
