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 2011-06-04 _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 Y 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 N N 7 SCE N10 C11 SING N N 8 SCE N10 C09 SING N N 9 SCE N04 C05 SING Y N 10 SCE N04 C03 DOUB Y N 11 SCE C05 C01 DOUB Y N 12 SCE C03 C09 SING Y N 13 SCE C03 N02 SING Y N 14 SCE C09 N08 DOUB Y N 15 SCE C01 N02 SING Y N 16 SCE C01 C18 SING N N 17 SCE N02 C06 SING Y N 18 SCE N08 C07 SING Y 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 N N 23 SCE N10 HN10 SING N N 24 SCE C11 H111 SING N N 25 SCE C11 H112 SING N N 26 SCE C13 H13 SING N N 27 SCE C14 H14 SING N N 28 SCE C16 H16 SING N 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 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 SCE InChI InChI 1.03 "InChI=1S/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)" SCE InChIKey InChI 1.03 LXRVAGIYXNQOKP-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SCE "Create component" 2007-09-20 RCSB SCE "Modify aromatic_flag" 2011-06-04 RCSB SCE "Modify descriptor" 2011-06-04 RCSB #