data_Z73 # _chem_comp.id Z73 _chem_comp.name "2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-28 _chem_comp.pdbx_modified_date 2011-06-04 _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 270.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z73 _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 3LXG _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 Z73 C1 C1 C 0 1 Y N N 0.678 2.268 -2.470 -2.434 1.329 0.148 C1 Z73 1 Z73 C2 C2 C 0 1 Y N N 1.458 1.584 -1.504 -2.034 -0.008 -0.055 C2 Z73 2 Z73 N3 N3 N 0 1 Y N N -0.441 2.896 -2.017 -1.546 2.284 0.234 N3 Z73 3 Z73 N4 N4 N 0 1 Y N N 1.069 1.555 -0.202 -0.689 -0.315 -0.165 N4 Z73 4 Z73 C5 C5 C 0 1 Y N N -0.845 2.873 -0.722 -0.217 2.023 0.131 C5 Z73 5 Z73 C6 C6 C 0 1 Y N N -0.086 2.149 0.233 0.239 0.710 -0.072 C6 Z73 6 Z73 C7 C7 C 0 1 Y N N -1.702 2.702 1.935 2.437 1.420 -0.084 C7 Z73 7 Z73 N8 N8 N 0 1 Y N N -0.559 2.087 1.511 1.535 0.458 -0.171 N8 Z73 8 Z73 C9 C9 C 0 1 Y N N -2.436 3.473 1.013 2.060 2.745 0.115 C9 Z73 9 Z73 C10 C10 C 0 1 Y N N -2.007 3.551 -0.320 0.721 3.061 0.225 C10 Z73 10 Z73 C11 C11 C 0 1 Y N N 2.018 0.876 0.487 -0.600 -1.644 -0.351 C11 Z73 11 Z73 N12 N12 N 0 1 Y N N 2.973 0.462 -0.366 -1.803 -2.161 -0.361 N12 Z73 12 Z73 C13 C13 C 0 1 Y N N 2.657 0.870 -1.604 -2.711 -1.200 -0.183 C13 Z73 13 Z73 C14 C14 C 0 1 N N N 0.995 2.347 -3.909 -3.899 1.661 0.262 C14 Z73 14 Z73 C15 C15 C 0 1 N N N 3.483 0.573 -2.790 -4.206 -1.385 -0.133 C15 Z73 15 Z73 C16 C16 C 0 1 N N N 2.107 0.620 1.941 0.683 -2.416 -0.522 C16 Z73 16 Z73 C17 C17 C 0 1 N N N 1.340 -0.654 2.379 1.189 -2.873 0.848 C17 Z73 17 Z73 C18 C18 C 0 1 N N N 1.541 -0.968 3.879 2.492 -3.657 0.675 C18 Z73 18 Z73 O19 O19 O 0 1 N N N -2.149 2.619 3.124 3.753 1.111 -0.192 O19 Z73 19 Z73 C20 C20 C 0 1 N N N -1.792 1.786 4.105 4.082 -0.264 -0.397 C20 Z73 20 Z73 H9 H9 H 0 1 N N N -3.323 4.001 1.330 2.809 3.520 0.183 H9 Z73 21 Z73 H10 H10 H 0 1 N N N -2.570 4.132 -1.036 0.404 4.082 0.380 H10 Z73 22 Z73 H14 H14 H 0 1 N N N 0.225 2.941 -4.423 -4.206 1.601 1.306 H14 Z73 23 Z73 H14A H14A H 0 0 N N N 1.976 2.826 -4.042 -4.073 2.671 -0.110 H14A Z73 24 Z73 H14B H14B H 0 0 N N N 1.020 1.333 -4.335 -4.479 0.952 -0.329 H14B Z73 25 Z73 H15 H15 H 0 1 N N N 4.362 -0.015 -2.487 -4.618 -1.291 -1.138 H15 Z73 26 Z73 H15A H15A H 0 0 N N N 2.889 -0.002 -3.516 -4.436 -2.375 0.263 H15A Z73 27 Z73 H15B H15B H 0 0 N N N 3.814 1.515 -3.252 -4.645 -0.625 0.513 H15B Z73 28 Z73 H16 H16 H 0 1 N N N 3.167 0.493 2.206 0.501 -3.288 -1.151 H16 Z73 29 Z73 H16A H16A H 0 0 N N N 1.676 1.482 2.471 1.431 -1.778 -0.992 H16A Z73 30 Z73 H17 H17 H 0 1 N N N 0.267 -0.498 2.194 1.371 -2.001 1.477 H17 Z73 31 Z73 H18 H18 H 0 1 N N N 0.980 -1.877 4.142 2.310 -4.528 0.046 H18 Z73 32 Z73 H18A H18A H 0 0 N N N 2.611 -1.126 4.080 3.240 -3.019 0.205 H18A Z73 33 Z73 H20 H20 H 0 1 N N N -2.391 1.998 5.003 3.710 -0.855 0.440 H20 Z73 34 Z73 H20A H20A H 0 0 N N N -1.966 0.748 3.786 3.622 -0.614 -1.322 H20A Z73 35 Z73 H20B H20B H 0 0 N N N -0.725 1.926 4.334 5.165 -0.373 -0.466 H20B Z73 36 Z73 H171 H171 H 0 0 N N N 1.710 -1.506 1.790 0.441 -3.511 1.318 H171 Z73 37 Z73 H181 H181 H 0 0 N N N 1.175 -0.124 4.482 2.852 -3.982 1.651 H181 Z73 38 # 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 Z73 C1 C2 SING Y N 1 Z73 C2 N4 SING Y N 2 Z73 C2 C13 DOUB Y N 3 Z73 N3 C1 DOUB Y N 4 Z73 N3 C5 SING Y N 5 Z73 N4 C11 SING Y N 6 Z73 C5 C6 SING Y N 7 Z73 C6 N4 SING Y N 8 Z73 C6 N8 DOUB Y N 9 Z73 C7 O19 SING N N 10 Z73 C7 N8 SING Y N 11 Z73 C9 C7 DOUB Y N 12 Z73 C9 H9 SING N N 13 Z73 C10 C5 DOUB Y N 14 Z73 C10 C9 SING Y N 15 Z73 C10 H10 SING N N 16 Z73 C11 N12 DOUB Y N 17 Z73 C11 C16 SING N N 18 Z73 C13 N12 SING Y N 19 Z73 C13 C15 SING N N 20 Z73 C14 C1 SING N N 21 Z73 C14 H14 SING N N 22 Z73 C14 H14A SING N N 23 Z73 C14 H14B SING N N 24 Z73 C15 H15 SING N N 25 Z73 C15 H15A SING N N 26 Z73 C15 H15B SING N N 27 Z73 C16 C17 SING N N 28 Z73 C16 H16 SING N N 29 Z73 C16 H16A SING N N 30 Z73 C17 C18 SING N N 31 Z73 C17 H17 SING N N 32 Z73 C18 H18 SING N N 33 Z73 C18 H18A SING N N 34 Z73 O19 C20 SING N N 35 Z73 C20 H20 SING N N 36 Z73 C20 H20A SING N N 37 Z73 C20 H20B SING N N 38 Z73 C17 H171 SING N N 39 Z73 C18 H181 SING N N 40 # 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 Z73 SMILES ACDLabs 12.01 "n2c1c(nc(OC)cc1)n3c(c2C)c(nc3CCC)C" Z73 SMILES_CANONICAL CACTVS 3.370 "CCCc1nc(C)c2n1c3nc(OC)ccc3nc2C" Z73 SMILES CACTVS 3.370 "CCCc1nc(C)c2n1c3nc(OC)ccc3nc2C" Z73 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCc1nc(c2n1c3c(ccc(n3)OC)nc2C)C" Z73 SMILES "OpenEye OEToolkits" 1.7.0 "CCCc1nc(c2n1c3c(ccc(n3)OC)nc2C)C" Z73 InChI InChI 1.03 "InChI=1S/C15H18N4O/c1-5-6-12-17-10(3)14-9(2)16-11-7-8-13(20-4)18-15(11)19(12)14/h7-8H,5-6H2,1-4H3" Z73 InChIKey InChI 1.03 YNADXFWEXJTQSZ-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 Z73 "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z73 "Create component" 2010-02-28 RCSB Z73 "Modify descriptor" 2011-06-04 RCSB #