data_1XO
# 
_chem_comp.id                                    1XO 
_chem_comp.name                                  "N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H21 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-30 
_chem_comp.pdbx_modified_date                    2013-08-09 
_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                        403.497 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1XO 
_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        4LI6 
_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 
1XO S1  S1  S 0 1 Y N N -23.851 -3.988  6.104  -0.829 1.877  -1.277 S1  1XO 1  
1XO C2  C2  C 0 1 Y N N -25.530 -4.118  6.498  0.093  0.573  -2.014 C2  1XO 2  
1XO C3  C3  C 0 1 Y N N -26.209 -3.000  6.241  1.323  1.003  -2.303 C3  1XO 3  
1XO C5  C5  C 0 1 Y N N -25.347 -1.948  5.695  1.574  2.322  -1.967 C5  1XO 4  
1XO C7  C7  C 0 1 Y N N -24.084 -2.356  5.582  0.548  2.964  -1.405 C7  1XO 5  
1XO C9  C9  C 0 1 N N N -26.173 -5.366  7.037  -0.426 -0.817 -2.279 C9  1XO 6  
1XO N12 N12 N 0 1 N N N -25.433 -6.063  8.093  -0.161 -1.667 -1.116 N12 1XO 7  
1XO C13 C13 C 0 1 N N N -24.287 -6.912  7.763  1.094  -2.417 -1.027 C13 1XO 8  
1XO C16 C16 C 0 1 N N N -24.441 -8.398  7.893  2.134  -1.576 -0.333 C16 1XO 9  
1XO N17 N17 N 0 1 N N N -25.529 -8.975  7.544  1.798  -0.388 0.068  N17 1XO 10 
1XO C18 C18 C 0 1 Y N N -25.682 -10.313 7.637  2.681  0.426  0.700  C18 1XO 11 
1XO C19 C19 C 0 1 Y N N -24.612 -11.106 8.086  3.997  -0.035 0.925  C19 1XO 12 
1XO C20 C20 C 0 1 Y N N -24.764 -12.492 8.192  4.922  0.782  1.572  C20 1XO 13 
1XO C22 C22 C 0 1 Y N N -25.993 -13.065 7.841  4.542  2.039  1.989  C22 1XO 14 
1XO C24 C24 C 0 1 Y N N -27.061 -12.276 7.391  3.249  2.495  1.770  C24 1XO 15 
1XO C26 C26 C 0 1 Y N N -26.907 -10.890 7.287  2.320  1.704  1.132  C26 1XO 16 
1XO C28 C28 C 0 1 N N N -23.323 -10.394 8.421  4.345  -1.385 0.458  C28 1XO 17 
1XO N29 N29 N 0 1 N N N -23.336 -9.055  8.300  3.374  -2.102 -0.154 N29 1XO 18 
1XO O31 O31 O 0 1 N N N -22.307 -11.012 8.764  5.462  -1.842 0.620  O31 1XO 19 
1XO C32 C32 C 0 1 N N N -25.818 -5.917  9.393  -1.072 -1.758 -0.127 C32 1XO 20 
1XO O33 O33 O 0 1 N N N -25.218 -6.492  10.303 -0.853 -2.462 0.836  O33 1XO 21 
1XO C34 C34 C 0 1 N N N -26.959 -5.004  9.808  -2.363 -0.987 -0.218 C34 1XO 22 
1XO C37 C37 C 0 1 N N N -26.444 -3.530  9.903  -3.213 -1.265 1.024  C37 1XO 23 
1XO C40 C40 C 0 1 Y N N -25.364 -3.357  10.997 -4.504 -0.493 0.933  C40 1XO 24 
1XO C41 C41 C 0 1 Y N N -25.707 -2.809  12.245 -5.610 -1.065 0.332  C41 1XO 25 
1XO C43 C43 C 0 1 Y N N -24.738 -2.647  13.247 -6.794 -0.357 0.249  C43 1XO 26 
1XO C45 C45 C 0 1 Y N N -23.414 -3.034  13.006 -6.872 0.923  0.766  C45 1XO 27 
1XO C47 C47 C 0 1 Y N N -23.059 -3.579  11.771 -5.766 1.494  1.367  C47 1XO 28 
1XO C49 C49 C 0 1 Y N N -24.029 -3.735  10.778 -4.584 0.784  1.456  C49 1XO 29 
1XO H1  H1  H 0 1 N N N -27.269 -2.883  6.415  2.066  0.369  -2.763 H1  1XO 30 
1XO H2  H2  H 0 1 N N N -25.693 -0.963  5.418  2.527  2.796  -2.145 H2  1XO 31 
1XO H3  H3  H 0 1 N N N -23.288 -1.732  5.204  0.560  3.993  -1.080 H3  1XO 32 
1XO H4  H4  H 0 1 N N N -27.158 -5.090  7.442  -1.500 -0.775 -2.462 H4  1XO 33 
1XO H5  H5  H 0 1 N N N -26.304 -6.066  6.199  0.076  -1.231 -3.154 H5  1XO 34 
1XO H6  H6  H 0 1 N N N -23.459 -6.612  8.422  0.930  -3.333 -0.460 H6  1XO 35 
1XO H7  H7  H 0 1 N N N -24.018 -6.703  6.717  1.439  -2.667 -2.030 H7  1XO 36 
1XO H8  H8  H 0 1 N N N -23.948 -13.110 8.538  5.929  0.433  1.746  H8  1XO 37 
1XO H9  H9  H 0 1 N N N -26.120 -14.135 7.918  5.256  2.675  2.491  H9  1XO 38 
1XO H10 H10 H 0 1 N N N -28.001 -12.738 7.125  2.968  3.483  2.103  H10 1XO 39 
1XO H11 H11 H 0 1 N N N -27.723 -10.273 6.941  1.317  2.069  0.967  H11 1XO 40 
1XO H12 H12 H 0 1 N N N -22.509 -8.536  8.516  3.566  -2.998 -0.472 H12 1XO 41 
1XO H13 H13 H 0 1 N N N -27.765 -5.063  9.062  -2.145 0.080  -0.277 H13 1XO 42 
1XO H14 H14 H 0 1 N N N -27.344 -5.321  10.789 -2.910 -1.296 -1.109 H14 1XO 43 
1XO H15 H15 H 0 1 N N N -26.014 -3.242  8.932  -3.430 -2.332 1.083  H15 1XO 44 
1XO H16 H16 H 0 1 N N N -27.294 -2.872  10.137 -2.666 -0.956 1.915  H16 1XO 45 
1XO H17 H17 H 0 1 N N N -26.727 -2.509  12.435 -5.548 -2.064 -0.073 H17 1XO 46 
1XO H18 H18 H 0 1 N N N -25.013 -2.225  14.202 -7.658 -0.803 -0.221 H18 1XO 47 
1XO H19 H19 H 0 1 N N N -22.667 -2.911  13.776 -7.798 1.476  0.700  H19 1XO 48 
1XO H20 H20 H 0 1 N N N -22.038 -3.879  11.584 -5.827 2.494  1.771  H20 1XO 49 
1XO H21 H21 H 0 1 N N N -23.747 -4.154  9.823  -3.721 1.229  1.929  H21 1XO 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 
1XO C7  C5  DOUB Y N 1  
1XO C7  S1  SING Y N 2  
1XO C5  C3  SING Y N 3  
1XO S1  C2  SING Y N 4  
1XO C3  C2  DOUB Y N 5  
1XO C2  C9  SING N N 6  
1XO C9  N12 SING N N 7  
1XO C26 C24 DOUB Y N 8  
1XO C26 C18 SING Y N 9  
1XO C24 C22 SING Y N 10 
1XO N17 C18 SING N N 11 
1XO N17 C16 DOUB N N 12 
1XO C18 C19 DOUB Y N 13 
1XO C13 C16 SING N N 14 
1XO C13 N12 SING N N 15 
1XO C22 C20 DOUB Y N 16 
1XO C16 N29 SING N N 17 
1XO C19 C20 SING Y N 18 
1XO C19 C28 SING N N 19 
1XO N12 C32 SING N N 20 
1XO N29 C28 SING N N 21 
1XO C28 O31 DOUB N N 22 
1XO C32 C34 SING N N 23 
1XO C32 O33 DOUB N N 24 
1XO C34 C37 SING N N 25 
1XO C37 C40 SING N N 26 
1XO C49 C40 DOUB Y N 27 
1XO C49 C47 SING Y N 28 
1XO C40 C41 SING Y N 29 
1XO C47 C45 DOUB Y N 30 
1XO C41 C43 DOUB Y N 31 
1XO C45 C43 SING Y N 32 
1XO C3  H1  SING N N 33 
1XO C5  H2  SING N N 34 
1XO C7  H3  SING N N 35 
1XO C9  H4  SING N N 36 
1XO C9  H5  SING N N 37 
1XO C13 H6  SING N N 38 
1XO C13 H7  SING N N 39 
1XO C20 H8  SING N N 40 
1XO C22 H9  SING N N 41 
1XO C24 H10 SING N N 42 
1XO C26 H11 SING N N 43 
1XO N29 H12 SING N N 44 
1XO C34 H13 SING N N 45 
1XO C34 H14 SING N N 46 
1XO C37 H15 SING N N 47 
1XO C37 H16 SING N N 48 
1XO C41 H17 SING N N 49 
1XO C43 H18 SING N N 50 
1XO C45 H19 SING N N 51 
1XO C47 H20 SING N N 52 
1XO C49 H21 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 
1XO SMILES           ACDLabs              12.01 "O=C1c4ccccc4N=C(N1)CN(C(=O)CCc2ccccc2)Cc3sccc3"                                                                                                       
1XO InChI            InChI                1.03  "InChI=1S/C23H21N3O2S/c27-22(13-12-17-7-2-1-3-8-17)26(15-18-9-6-14-29-18)16-21-24-20-11-5-4-10-19(20)23(28)25-21/h1-11,14H,12-13,15-16H2,(H,24,25,28)" 
1XO InChIKey         InChI                1.03  SKYFUELJMZKOQQ-UHFFFAOYSA-N                                                                                                                            
1XO SMILES_CANONICAL CACTVS               3.385 "O=C(CCc1ccccc1)N(CC2=Nc3ccccc3C(=O)N2)Cc4sccc4"                                                                                                       
1XO SMILES           CACTVS               3.385 "O=C(CCc1ccccc1)N(CC2=Nc3ccccc3C(=O)N2)Cc4sccc4"                                                                                                       
1XO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC(=O)N(Cc2cccs2)CC3=Nc4ccccc4C(=O)N3"                                                                                                     
1XO SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCC(=O)N(Cc2cccs2)CC3=Nc4ccccc4C(=O)N3"                                                                                                     
# 
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 
1XO "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide"   
1XO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(4-oxidanylidene-3H-quinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1XO "Create component" 2013-07-30 RCSB 
1XO "Initial release"  2013-08-14 RCSB 
# 
