data_H24
# 
_chem_comp.id                                    H24 
_chem_comp.name                                  "(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        323.389 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H24 
_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        2VA6 
_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 
H24 C1   C1   C 0 1 N N N 71.395 46.195 1.077  71.395 46.195 1.077  C1   H24 1  
H24 O2   O2   O 0 1 N N N 71.202 47.196 2.094  71.202 47.196 2.094  O2   H24 2  
H24 C3   C3   C 0 1 Y N N 71.916 47.071 3.259  71.916 47.071 3.259  C3   H24 3  
H24 C4   C4   C 0 1 Y N N 72.954 46.164 3.437  72.954 46.164 3.437  C4   H24 4  
H24 C5   C5   C 0 1 Y N N 73.611 46.087 4.644  73.611 46.087 4.644  C5   H24 5  
H24 C6   C6   C 0 1 Y N N 73.224 46.895 5.695  73.224 46.895 5.695  C6   H24 6  
H24 C7   C7   C 0 1 Y N N 72.182 47.810 5.545  72.182 47.810 5.545  C7   H24 7  
H24 C8   C8   C 0 1 Y N N 71.520 47.875 4.322  71.520 47.875 4.322  C8   H24 8  
H24 C9   C9   C 0 1 Y N N 71.747 48.641 6.704  71.747 48.641 6.704  C9   H24 9  
H24 C10  C10  C 0 1 Y N N 72.688 49.100 7.614  72.688 49.100 7.614  C10  H24 10 
H24 C11  C11  C 0 1 Y N N 72.298 49.825 8.716  72.298 49.825 8.716  C11  H24 11 
H24 C12  C12  C 0 1 Y N N 70.965 50.073 8.946  70.965 50.073 8.946  C12  H24 12 
H24 C13  C13  C 0 1 Y N N 69.997 49.618 8.063  69.997 49.618 8.063  C13  H24 13 
H24 C14  C14  C 0 1 N N S 68.526 49.924 8.388  68.526 49.924 8.388  C14  H24 14 
H24 C15  C15  C 0 1 N N N 68.364 51.404 8.751  68.364 51.404 8.751  C15  H24 15 
H24 C18  C18  C 0 1 N N N 68.083 49.093 9.598  68.083 49.093 9.598  C18  H24 16 
H24 C19  C19  C 0 1 N N N 67.707 47.688 9.236  67.707 47.688 9.236  C19  H24 17 
H24 O20  O20  O 0 1 N N N 68.103 46.732 9.879  68.103 46.732 9.879  O20  H24 18 
H24 N21  N21  N 0 1 N N N 66.955 47.551 8.118  66.955 47.551 8.118  N21  H24 19 
H24 C22  C22  C 0 1 N N N 66.406 46.220 7.817  66.406 46.220 7.817  C22  H24 20 
H24 C23  C23  C 0 1 N N N 66.832 48.643 7.204  66.832 48.643 7.204  C23  H24 21 
H24 N24  N24  N 0 1 N N N 65.873 48.629 6.274  65.873 48.629 6.274  N24  H24 22 
H24 N25  N25  N 0 1 N N N 67.647 49.674 7.217  67.647 49.674 7.217  N25  H24 23 
H24 C26  C26  C 0 1 Y N N 70.397 48.889 6.949  70.397 48.889 6.949  C26  H24 24 
H24 H1C1 1H1C H 0 0 N N N 71.444 46.679 0.090  71.444 46.679 0.090  H1C1 H24 25 
H24 H1C2 2H1C H 0 0 N N N 72.334 45.655 1.268  72.334 45.655 1.268  H1C2 H24 26 
H24 H1C3 3H1C H 0 0 N N N 70.554 45.486 1.096  70.554 45.486 1.096  H1C3 H24 27 
H24 H4   H4   H 0 1 N N N 73.247 45.516 2.624  73.247 45.516 2.624  H4   H24 28 
H24 H8   H8   H 0 1 N N N 70.691 48.556 4.198  70.691 48.556 4.198  H8   H24 29 
H24 H5   H5   H 0 1 N N N 74.430 45.394 4.769  74.430 45.394 4.769  H5   H24 30 
H24 H6   H6   H 0 1 N N N 73.734 46.818 6.644  73.734 46.818 6.644  H6   H24 31 
H24 H10  H10  H 0 1 N N N 73.735 48.886 7.456  73.735 48.887 7.456  H10  H24 32 
H24 H26  H26  H 0 1 N N N 69.653 48.510 6.265  69.653 48.510 6.265  H26  H24 33 
H24 H11  H11  H 0 1 N N N 73.041 50.201 9.403  73.041 50.201 9.403  H11  H24 34 
H24 H12  H12  H 0 1 N N N 70.669 50.628 9.824  70.669 50.628 9.824  H12  H24 35 
H24 H151 1H15 H 0 0 N N N 68.325 51.512 9.845  68.325 51.512 9.845  H151 H24 36 
H24 H152 2H15 H 0 0 N N N 69.218 51.974 8.357  69.218 51.974 8.357  H152 H24 37 
H24 H153 3H15 H 0 0 N N N 67.432 51.789 8.312  67.432 51.789 8.312  H153 H24 38 
H24 H181 1H18 H 0 0 N N N 68.916 49.054 10.315 68.916 49.054 10.315 H181 H24 39 
H24 H182 2H18 H 0 0 N N N 67.191 49.576 10.023 67.191 49.576 10.023 H182 H24 40 
H24 H221 1H22 H 0 0 N N N 66.269 46.116 6.730  66.269 46.117 6.731  H221 H24 41 
H24 H222 2H22 H 0 0 N N N 67.103 45.447 8.174  67.103 45.447 8.174  H222 H24 42 
H24 H223 3H22 H 0 0 N N N 65.436 46.101 8.322  65.436 46.101 8.322  H223 H24 43 
H24 H241 1H24 H 0 0 N N N 65.326 47.796 6.358  65.326 47.796 6.358  H241 H24 44 
H24 H242 2H24 H 0 0 N N N 65.724 49.346 5.593  65.724 49.346 5.593  H242 H24 45 
# 
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 
H24 C1  O2   SING N N 1  
H24 O2  C3   SING N N 2  
H24 C3  C4   SING N N 3  
H24 C3  C8   DOUB N N 4  
H24 C4  C5   DOUB N N 5  
H24 C5  C6   SING Y N 6  
H24 C6  C7   DOUB Y N 7  
H24 C7  C8   SING Y N 8  
H24 C7  C9   SING N N 9  
H24 C9  C10  SING Y N 10 
H24 C9  C26  DOUB N N 11 
H24 C10 C11  DOUB Y N 12 
H24 C11 C12  SING N N 13 
H24 C12 C13  DOUB Y N 14 
H24 C13 C26  SING N N 15 
H24 C13 C14  SING N N 16 
H24 C14 C15  SING Y N 17 
H24 C14 C18  SING Y N 18 
H24 C14 N25  SING Y N 19 
H24 C18 C19  SING N N 20 
H24 C19 O20  DOUB Y N 21 
H24 C19 N21  SING N N 22 
H24 N21 C22  SING Y N 23 
H24 N21 C23  SING N N 24 
H24 C23 N25  DOUB Y N 25 
H24 C23 N24  SING N N 26 
H24 C1  H1C1 SING N N 27 
H24 C1  H1C2 SING N N 28 
H24 C1  H1C3 SING N N 29 
H24 C4  H4   SING N N 30 
H24 C8  H8   SING N N 31 
H24 C5  H5   SING N N 32 
H24 C6  H6   SING N N 33 
H24 C10 H10  SING N N 34 
H24 C26 H26  SING N N 35 
H24 C11 H11  SING N N 36 
H24 C12 H12  SING N N 37 
H24 C15 H151 SING N N 38 
H24 C15 H152 SING N N 39 
H24 C15 H153 SING N N 40 
H24 C18 H181 SING N N 41 
H24 C18 H182 SING N N 42 
H24 C22 H221 SING N N 43 
H24 C22 H222 SING N N 44 
H24 C22 H223 SING N N 45 
H24 N24 H241 SING N N 46 
H24 N24 H242 SING N N 47 
# 
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 
H24 SMILES           ACDLabs              10.04 O=C3N(C(=NC(c2cc(c1cccc(OC)c1)ccc2)(C)C3)N)C                                                                                                
H24 InChI            InChI                1.02b InChI=1/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1/f/h20H2 
H24 InChIKey         InChI                1.02b LQOCXPOKEPYGTJ-ITERJGCZDK                                                                                                                   
H24 SMILES_CANONICAL CACTVS               3.341 COc1cccc(c1)c2cccc(c2)[C@]3(C)CC(=O)N(C)C(=N3)N                                                                                             
H24 SMILES           CACTVS               3.341 COc1cccc(c1)c2cccc(c2)[C]3(C)CC(=O)N(C)C(=N3)N                                                                                              
H24 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]1(CC(=O)N(C(=N1)N)C)c2cccc(c2)c3cccc(c3)OC                                                                                             
H24 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)c3cccc(c3)OC                                                                                                
# 
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 
H24 "SYSTEMATIC NAME" ACDLabs              10.04 "(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one" 
H24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one             
# 
