data_SCE
# 
_chem_comp.id                                    SCE 
_chem_comp.name                                  3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-20 
_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                        239.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SCE 
_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        2R3H 
_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 
SCE C01  C01  C 0 1 Y N N -0.228 30.483 7.841 3.927  0.989  -0.001 C01  SCE 1  
SCE N02  N02  N 0 1 Y N N 0.450  29.265 8.011 3.114  -0.101 -0.001 N02  SCE 2  
SCE C03  C03  C 0 1 Y N N 1.689  29.366 7.299 1.821  0.358  -0.001 C03  SCE 3  
SCE N04  N04  N 0 1 Y N N 1.792  30.586 6.662 1.857  1.679  -0.002 N04  SCE 4  
SCE C05  C05  C 0 1 Y N N 0.642  31.299 7.040 3.128  2.083  0.004  C05  SCE 5  
SCE C06  C06  C 0 1 Y N N 0.148  28.108 8.712 3.343  -1.453 0.000  C06  SCE 6  
SCE C07  C07  C 0 1 Y N N 1.066  27.060 8.686 2.304  -2.311 0.000  C07  SCE 7  
SCE N08  N08  N 0 1 Y N N 2.267  27.076 8.028 1.040  -1.873 -0.000 N08  SCE 8  
SCE C09  C09  C 0 1 Y N N 2.602  28.201 7.341 0.763  -0.585 -0.000 C09  SCE 9  
SCE N10  N10  N 0 1 N N N 3.790  28.303 6.645 -0.555 -0.155 -0.000 N10  SCE 10 
SCE C11  C11  C 0 1 N N N 4.813  27.276 6.785 -1.645 -1.133 0.000  C11  SCE 11 
SCE C12  C12  C 0 1 Y N N 4.874  26.327 5.615 -2.968 -0.412 0.000  C12  SCE 12 
SCE C13  C13  C 0 1 Y N N 4.703  24.946 5.813 -3.591 -0.073 -1.191 C13  SCE 13 
SCE C14  C14  C 0 1 Y N N 4.765  24.092 4.693 -4.804 0.588  -1.152 C14  SCE 14 
SCE N15  N15  N 0 1 Y N N 4.992  24.533 3.430 -5.368 0.896  -0.000 N15  SCE 15 
SCE C16  C16  C 0 1 Y N N 5.153  25.861 3.261 -4.804 0.589  1.152  C16  SCE 16 
SCE C17  C17  C 0 1 Y N N 5.098  26.791 4.318 -3.593 -0.077 1.191  C17  SCE 17 
SCE C18  C18  C 0 1 N N N -1.546 30.798 8.413 5.434  0.982  -0.001 C18  SCE 18 
SCE H05  H05  H 0 1 N N N 0.439  32.324 6.765 3.464  3.109  0.005  H05  SCE 19 
SCE H06  H06  H 0 1 N N N -0.776 28.021 9.265 4.355  -1.830 0.000  H06  SCE 20 
SCE H07  H07  H 0 1 N N N 0.810  26.162 9.229 2.495  -3.374 0.001  H07  SCE 21 
SCE HN10 HN10 H 0 0 N N N 4.214  29.157 6.946 -0.755 0.794  -0.001 HN10 SCE 22 
SCE H111 1H11 H 0 0 N N N 4.591  26.691 7.690 -1.572 -1.759 -0.889 H111 SCE 23 
SCE H112 2H11 H 0 0 N N N 5.785  27.788 6.841 -1.572 -1.758 0.891  H112 SCE 24 
SCE H13  H13  H 0 1 N N N 4.528  24.548 6.802 -3.134 -0.322 -2.137 H13  SCE 25 
SCE H14  H14  H 0 1 N N N 4.625  23.032 4.848 -5.296 0.856  -2.075 H14  SCE 26 
SCE H16  H16  H 0 1 N N N 5.334  26.231 2.263 -5.295 0.858  2.075  H16  SCE 27 
SCE H17  H17  H 0 1 N N N 5.227  27.846 4.128 -3.137 -0.326 2.138  H17  SCE 28 
SCE H181 1H18 H 0 0 N N N -1.462 30.877 9.507 5.797  0.980  -1.028 H181 SCE 29 
SCE H182 2H18 H 0 0 N N N -1.904 31.754 8.003 5.801  1.870  0.513  H182 SCE 30 
SCE H183 3H18 H 0 0 N N N -2.257 29.999 8.157 5.793  0.091  0.514  H183 SCE 31 
# 
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 
SCE C16 N15  DOUB Y N 1  
SCE C16 C17  SING N N 2  
SCE N15 C14  SING Y N 3  
SCE C17 C12  DOUB Y N 4  
SCE C14 C13  DOUB Y N 5  
SCE C12 C13  SING Y N 6  
SCE C12 C11  SING Y N 7  
SCE N10 C11  SING Y N 8  
SCE N10 C09  SING N N 9  
SCE N04 C05  SING N N 10 
SCE N04 C03  DOUB Y N 11 
SCE C05 C01  DOUB N N 12 
SCE C03 C09  SING Y N 13 
SCE C03 N02  SING Y N 14 
SCE C09 N08  DOUB N N 15 
SCE C01 N02  SING N N 16 
SCE C01 C18  SING N N 17 
SCE N02 C06  SING N N 18 
SCE N08 C07  SING N N 19 
SCE C07 C06  DOUB Y N 20 
SCE C05 H05  SING N N 21 
SCE C06 H06  SING N N 22 
SCE C07 H07  SING Y N 23 
SCE N10 HN10 SING N N 24 
SCE C11 H111 SING Y N 25 
SCE C11 H112 SING Y N 26 
SCE C13 H13  SING Y N 27 
SCE C14 H14  SING N N 28 
SCE C16 H16  SING Y N 29 
SCE C17 H17  SING N N 30 
SCE C18 H181 SING N N 31 
SCE C18 H182 SING N N 32 
SCE C18 H183 SING N N 33 
# 
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 
SCE SMILES           ACDLabs              10.04 n1cc(n2ccnc(c12)NCc3ccncc3)C                                                                           
SCE InChI            InChI                1.02b InChI=1/C13H13N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8H,9H2,1H3,(H,15,16)/f/h16H 
SCE InChIKey         InChI                1.02b LXRVAGIYXNQOKP-WYUMXYHSCM                                                                              
SCE SMILES_CANONICAL CACTVS               3.341 Cc1cnc2n1ccnc2NCc3ccncc3                                                                               
SCE SMILES           CACTVS               3.341 Cc1cnc2n1ccnc2NCc3ccncc3                                                                               
SCE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cnc2n1ccnc2NCc3ccncc3                                                                               
SCE SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cnc2n1ccnc2NCc3ccncc3                                                                               
# 
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 
SCE "SYSTEMATIC NAME" ACDLabs              10.04 3-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrazin-8-amine 
SCE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methyl-N-(pyridin-4-ylmethyl)imidazo[2,1-c]pyrazin-8-amine 
# 
