data_NSC
# 
_chem_comp.id                                    NSC 
_chem_comp.name                                  "N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-07-10 
_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                        372.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NSC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
NSC C12  C12  C 0 1 Y N N 86.625 36.876 135.479 6.438  -2.405 -4.583 C12  NSC 1  
NSC C3   C3   C 0 1 Y N N 87.274 35.999 134.570 7.478  -2.951 -5.359 C3   NSC 2  
NSC C2   C2   C 0 1 Y N N 88.537 36.308 134.031 8.020  -2.270 -6.564 C2   NSC 3  
NSC N1   N1   N 0 1 N N N 89.174 37.422 134.396 7.445  -1.113 -7.015 N1   NSC 4  
NSC C7   C7   C 0 1 Y N N 89.126 35.439 133.091 9.075  -2.834 -7.182 C7   NSC 5  
NSC C6   C6   C 0 1 Y N S 88.438 34.275 132.697 9.754  -4.107 -6.765 C6   NSC 6  
NSC C8   C8   C 0 1 N N N 89.051 33.327 131.662 11.193 -3.835 -6.334 C8   NSC 7  
NSC N5   N5   N 0 1 Y N N 87.216 33.991 133.229 9.056  -4.786 -5.689 N5   NSC 8  
NSC C4   C4   C 0 1 Y N N 86.618 34.815 134.136 8.019  -4.199 -4.980 C4   NSC 9  
NSC C9   C9   C 0 1 Y N N 85.335 34.508 134.614 7.496  -4.868 -3.860 C9   NSC 10 
NSC C10  C10  C 0 1 Y N N 84.689 35.381 135.506 6.463  -4.315 -3.108 C10  NSC 11 
NSC C11  C11  C 0 1 Y N N 85.319 36.566 135.947 5.950  -3.089 -3.479 C11  NSC 12 
NSC N13  N13  N 0 1 N N N 84.638 37.343 136.822 4.904  -2.518 -2.717 N13  NSC 13 
NSC C14  C14  C 0 1 N N N 85.044 38.477 137.425 4.283  -3.046 -1.581 C14  NSC 14 
NSC O28  O28  O 0 1 N N N 86.162 38.975 137.248 4.541  -4.117 -1.036 O28  NSC 15 
NSC N15  N15  N 0 1 N N N 84.109 39.030 138.224 3.293  -2.173 -1.121 N15  NSC 16 
NSC C16  C16  C 0 1 Y N S 84.226 40.135 138.990 2.477  -2.448 0.040  C16  NSC 17 
NSC C17  C17  C 0 1 Y N N 85.477 40.755 139.265 3.163  -1.956 1.320  C17  NSC 18 
NSC C18  C18  C 0 1 Y N R 85.562 41.753 140.270 3.145  -0.420 1.449  C18  NSC 19 
NSC C24  C24  C 0 1 Y N R 86.793 42.341 140.618 3.790  0.064  2.767  C24  NSC 20 
NSC N25  N25  N 0 1 N N N 87.911 42.003 139.977 5.199  -0.326 2.850  N25  NSC 21 
NSC C23  C23  C 0 1 Y N N 86.845 43.286 141.660 3.664  1.590  2.884  C23  NSC 22 
NSC C21  C21  C 0 1 Y N S 85.665 43.638 142.333 2.207  2.043  2.719  C21  NSC 23 
NSC C20  C20  C 0 1 N N N 85.707 44.659 143.476 2.112  3.567  2.765  C20  NSC 24 
NSC N22  N22  N 0 1 Y N N 84.484 43.064 141.983 1.657  1.567  1.445  N22  NSC 25 
NSC C19  C19  C 0 1 Y N R 84.399 42.144 140.980 1.695  0.103  1.353  C19  NSC 26 
NSC C26  C26  C 0 1 Y N N 83.167 41.536 140.690 1.043  -0.339 0.036  C26  NSC 27 
NSC C27  C27  C 0 1 Y N N 83.083 40.540 139.706 1.073  -1.860 -0.117 C27  NSC 28 
NSC H12  H12  H 0 1 N N N 87.133 37.794 135.820 6.000  -1.441 -4.829 H12  NSC 29 
NSC HN11 1HN1 H 0 0 N N N 89.250 37.428 135.413 7.629  -0.269 -6.522 HN11 NSC 30 
NSC HN12 2HN1 H 0 0 N N N 90.089 37.646 134.005 6.862  -1.157 -7.821 HN12 NSC 31 
NSC H7   H7   H 0 1 N N N 90.118 35.668 132.667 9.483  -2.351 -8.069 H7   NSC 32 
NSC H81  1H8  H 0 1 N N N 90.066 33.031 132.016 11.225 -3.042 -5.581 H81  NSC 33 
NSC H82  2H8  H 0 1 N N N 88.506 32.406 131.350 11.642 -4.736 -5.904 H82  NSC 34 
NSC H83  3H8  H 0 1 N N N 89.294 33.917 130.748 11.798 -3.522 -7.190 H83  NSC 35 
NSC H9   H9   H 0 1 N N N 84.834 33.581 134.289 7.902  -5.833 -3.562 H9   NSC 36 
NSC H10  H10  H 0 1 N N N 83.676 35.133 135.864 6.081  -4.853 -2.245 H10  NSC 37 
NSC H13  H13  H 0 1 N N N 84.350 36.719 137.576 4.568  -1.614 -3.037 H13  NSC 38 
NSC H15  H15  H 0 1 N N N 83.206 38.556 138.252 3.139  -1.306 -1.626 H15  NSC 39 
NSC H17  H17  H 0 1 N N N 85.881 41.174 138.314 4.195  -2.327 1.343  H17  NSC 40 
NSC H251 1H25 H 0 0 N N N 87.761 42.144 138.978 5.775  -0.161 2.055  H251 NSC 41 
NSC H252 2H25 H 0 0 N N N 88.803 42.429 140.229 5.476  -0.915 3.603  H252 NSC 42 
NSC H23  H23  H 0 1 N N N 87.325 44.215 141.274 4.042  1.921  3.860  H23  NSC 43 
NSC H201 1H20 H 0 0 N N N 86.188 45.591 143.098 2.718  3.966  3.584  H201 NSC 44 
NSC H202 2H20 H 0 0 N N N 84.769 44.939 144.011 2.469  4.003  1.827  H202 NSC 45 
NSC H203 3H20 H 0 0 N N N 86.452 44.313 144.230 1.075  3.883  2.918  H203 NSC 46 
NSC H26  H26  H 0 1 N N N 82.431 42.336 140.443 1.558  0.122  -0.817 H26  NSC 47 
NSC H27  H27  H 0 1 N N N 82.623 39.635 140.166 0.418  -2.301 0.646  H27  NSC 48 
# 
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 
NSC C12 C3   SING Y N 1  
NSC C12 C11  DOUB Y N 2  
NSC C12 H12  SING N N 3  
NSC C3  C2   SING Y N 4  
NSC C3  C4   DOUB Y N 5  
NSC C2  N1   SING N N 6  
NSC C2  C7   DOUB Y N 7  
NSC N1  HN11 SING N N 8  
NSC N1  HN12 SING N N 9  
NSC C7  C6   SING Y N 10 
NSC C7  H7   SING N N 11 
NSC C6  C8   SING N N 12 
NSC C6  N5   DOUB Y N 13 
NSC C8  H81  SING N N 14 
NSC C8  H82  SING N N 15 
NSC C8  H83  SING N N 16 
NSC N5  C4   SING Y N 17 
NSC C4  C9   SING Y N 18 
NSC C9  C10  DOUB Y N 19 
NSC C9  H9   SING N N 20 
NSC C10 C11  SING Y N 21 
NSC C10 H10  SING N N 22 
NSC C11 N13  SING N N 23 
NSC N13 C14  SING N N 24 
NSC N13 H13  SING N N 25 
NSC C14 O28  DOUB N N 26 
NSC C14 N15  SING N N 27 
NSC N15 C16  SING N N 28 
NSC N15 H15  SING N N 29 
NSC C16 C17  SING Y N 30 
NSC C16 C27  DOUB Y N 31 
NSC C17 C18  DOUB Y N 32 
NSC C17 H17  SING N N 33 
NSC C18 C24  SING Y N 34 
NSC C18 C19  SING Y N 35 
NSC C24 N25  SING N N 36 
NSC C24 C23  DOUB Y N 37 
NSC N25 H251 SING N N 38 
NSC N25 H252 SING N N 39 
NSC C23 C21  SING Y N 40 
NSC C23 H23  SING N N 41 
NSC C21 C20  SING N N 42 
NSC C21 N22  DOUB Y N 43 
NSC C20 H201 SING N N 44 
NSC C20 H202 SING N N 45 
NSC C20 H203 SING N N 46 
NSC N22 C19  SING Y N 47 
NSC C19 C26  DOUB Y N 48 
NSC C26 C27  SING Y N 49 
NSC C26 H26  SING N N 50 
NSC C27 H27  SING N N 51 
# 
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 
NSC SMILES           ACDLabs              10.04 O=C(Nc2cc1c(N)cc(nc1cc2)C)Nc3ccc4nc(cc(c4c3)N)C                                                                                                                            
NSC InChI            InChI                1.02b InChI=1/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)/f/h26-27H,22-23H2 
NSC InChIKey         InChI                1.02b HOUSDILKOJMENG-DKBAATIHCW                                                                                                                                                  
NSC SMILES_CANONICAL CACTVS               3.341 Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1                                                                                                                            
NSC SMILES           CACTVS               3.341 Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1                                                                                                                            
NSC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c2cc(ccc2n1)NC(=O)Nc3ccc4c(c3)c(cc(n4)C)N)N                                                                                                                          
NSC SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(c2cc(ccc2n1)NC(=O)Nc3ccc4c(c3)c(cc(n4)C)N)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 
NSC "SYSTEMATIC NAME" ACDLabs              10.04 1,3-bis(4-amino-2-methylquinolin-6-yl)urea  
NSC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1,3-bis(4-amino-2-methyl-quinolin-6-yl)urea 
# 
