data_QMG # _chem_comp.id QMG _chem_comp.name "3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-20 _chem_comp.pdbx_modified_date 2020-03-06 _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 333.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QMG _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 6V14 _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 QMG C13 C1 C 0 1 N N N 13.458 12.543 -7.717 7.105 -0.058 -1.260 C13 QMG 1 QMG C15 C2 C 0 1 Y N N 12.309 7.118 -7.746 2.669 1.227 1.121 C15 QMG 2 QMG C17 C3 C 0 1 Y N N 13.552 5.188 -8.598 0.311 1.510 1.433 C17 QMG 3 QMG C21 C4 C 0 1 Y N N 15.435 7.145 -13.627 -3.306 2.531 -1.520 C21 QMG 4 QMG C22 C5 C 0 1 Y N N 16.613 6.538 -14.103 -4.502 1.808 -1.598 C22 QMG 5 QMG C02 C6 C 0 1 N N N 18.388 3.716 -11.004 -4.174 -2.194 0.329 C02 QMG 6 QMG C03 C7 C 0 1 Y N N 17.233 4.552 -11.021 -3.234 -1.162 0.181 C03 QMG 7 QMG C04 C8 C 0 1 Y N N 16.325 4.674 -9.962 -1.921 -1.186 0.638 C04 QMG 8 QMG C05 C9 C 0 1 Y N N 15.317 5.570 -10.308 -1.332 0.026 0.287 C05 QMG 9 QMG C06 C10 C 0 1 Y N N 14.276 6.053 -9.468 0.061 0.439 0.573 C06 QMG 10 QMG C07 C11 C 0 1 Y N N 13.995 7.445 -9.454 1.125 -0.244 -0.010 C07 QMG 11 QMG C08 C12 C 0 1 Y N N 13.010 8.007 -8.598 2.433 0.150 0.264 C08 QMG 12 QMG C09 C13 C 0 1 N N N 12.711 9.410 -8.569 3.568 -0.570 -0.352 C09 QMG 13 QMG C11 C14 C 0 1 N N N 13.307 11.764 -9.035 5.958 -0.899 -0.697 C11 QMG 14 QMG C12 C15 C 0 1 N N N 14.528 12.666 -8.806 7.303 -0.854 0.033 C12 QMG 15 QMG C16 C16 C 0 1 Y N N 12.574 5.741 -7.746 1.609 1.896 1.701 C16 QMG 16 QMG C18 C17 C 0 1 N N N 13.785 3.718 -8.550 -0.839 2.246 2.070 C18 QMG 17 QMG C19 C18 C 0 1 Y N N 15.642 5.981 -11.596 -2.307 0.790 -0.384 C19 QMG 18 QMG C23 C19 C 0 1 Y N N 17.285 5.634 -13.258 -4.562 0.565 -1.054 C23 QMG 19 QMG C25 C20 C 0 1 N N N 18.827 2.961 -9.809 -3.790 -3.468 1.038 C25 QMG 20 QMG N10 N1 N 0 1 N N N 13.570 10.358 -9.046 4.833 -0.187 -0.086 N10 QMG 21 QMG N20 N2 N 0 1 Y N N 14.970 6.858 -12.385 -2.256 2.010 -0.927 N20 QMG 22 QMG N24 N3 N 0 1 Y N N 16.783 5.371 -12.012 -3.456 0.050 -0.445 N24 QMG 23 QMG O01 O1 O 0 1 N N N 19.049 3.535 -12.052 -5.299 -2.061 -0.113 O01 QMG 24 QMG O14 O2 O 0 1 N N N 11.619 9.804 -8.090 3.361 -1.506 -1.099 O14 QMG 25 QMG H1 H1 H 0 1 N N N 12.793 13.392 -7.501 7.604 -0.424 -2.157 H1 QMG 26 QMG H2 H2 H 0 1 N N N 13.683 12.006 -6.783 7.023 1.025 -1.176 H2 QMG 27 QMG H3 H3 H 0 1 N N N 11.553 7.510 -7.081 3.682 1.533 1.335 H3 QMG 28 QMG H4 H4 H 0 1 N N N 14.899 7.842 -14.254 -3.245 3.519 -1.953 H4 QMG 29 QMG H5 H5 H 0 1 N N N 16.991 6.760 -15.090 -5.367 2.233 -2.085 H5 QMG 30 QMG H6 H6 H 0 1 N N N 16.396 4.152 -9.019 -1.444 -1.997 1.168 H6 QMG 31 QMG H7 H7 H 0 1 N N N 14.547 8.097 -10.115 0.937 -1.077 -0.673 H7 QMG 32 QMG H8 H8 H 0 1 N N N 12.551 12.151 -9.734 5.702 -1.819 -1.223 H8 QMG 33 QMG H9 H9 H 0 1 N N N 15.521 12.218 -8.654 7.932 -1.743 -0.014 H9 QMG 34 QMG H10 H10 H 0 1 N N N 14.632 13.604 -9.371 7.351 -0.293 0.966 H10 QMG 35 QMG H11 H11 H 0 1 N N N 12.020 5.093 -7.083 1.797 2.726 2.366 H11 QMG 36 QMG H12 H12 H 0 1 N N N 14.561 3.493 -7.803 -1.144 3.071 1.425 H12 QMG 37 QMG H13 H13 H 0 1 N N N 12.851 3.208 -8.273 -1.677 1.563 2.207 H13 QMG 38 QMG H14 H14 H 0 1 N N N 14.115 3.367 -9.539 -0.528 2.638 3.038 H14 QMG 39 QMG H15 H15 H 0 1 N N N 18.192 5.151 -13.591 -5.476 -0.009 -1.104 H15 QMG 40 QMG H16 H16 H 0 1 N N N 19.700 2.343 -10.065 -2.751 -3.404 1.362 H16 QMG 41 QMG H17 H17 H 0 1 N N N 19.099 3.666 -9.009 -4.433 -3.609 1.906 H17 QMG 42 QMG H18 H18 H 0 1 N N N 18.008 2.313 -9.464 -3.907 -4.312 0.358 H18 QMG 43 QMG H19 H19 H 0 1 N N N 14.441 10.049 -9.428 4.998 0.561 0.509 H19 QMG 44 # # 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 QMG C22 C21 SING Y N 1 QMG C22 C23 DOUB Y N 2 QMG C21 N20 DOUB Y N 3 QMG C23 N24 SING Y N 4 QMG N20 C19 SING Y N 5 QMG O01 C02 DOUB N N 6 QMG N24 C19 SING Y N 7 QMG N24 C03 SING Y N 8 QMG C19 C05 DOUB Y N 9 QMG C03 C02 SING N N 10 QMG C03 C04 DOUB Y N 11 QMG C02 C25 SING N N 12 QMG C05 C04 SING Y N 13 QMG C05 C06 SING N N 14 QMG C06 C07 DOUB Y N 15 QMG C06 C17 SING Y N 16 QMG C07 C08 SING Y N 17 QMG N10 C11 SING N N 18 QMG N10 C09 SING N N 19 QMG C11 C12 SING N N 20 QMG C11 C13 SING N N 21 QMG C12 C13 SING N N 22 QMG C17 C18 SING N N 23 QMG C17 C16 DOUB Y N 24 QMG C08 C09 SING N N 25 QMG C08 C15 DOUB Y N 26 QMG C09 O14 DOUB N N 27 QMG C16 C15 SING Y N 28 QMG C13 H1 SING N N 29 QMG C13 H2 SING N N 30 QMG C15 H3 SING N N 31 QMG C21 H4 SING N N 32 QMG C22 H5 SING N N 33 QMG C04 H6 SING N N 34 QMG C07 H7 SING N N 35 QMG C11 H8 SING N N 36 QMG C12 H9 SING N N 37 QMG C12 H10 SING N N 38 QMG C16 H11 SING N N 39 QMG C18 H12 SING N N 40 QMG C18 H13 SING N N 41 QMG C18 H14 SING N N 42 QMG C23 H15 SING N N 43 QMG C25 H16 SING N N 44 QMG C25 H17 SING N N 45 QMG C25 H18 SING N N 46 QMG N10 H19 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 QMG SMILES ACDLabs 12.01 "C1C(C1)NC(c4ccc(C)c(c2cc(C(C)=O)n3c2nccc3)c4)=O" QMG InChI InChI 1.03 "InChI=1S/C20H19N3O2/c1-12-4-5-14(20(25)22-15-6-7-15)10-16(12)17-11-18(13(2)24)23-9-3-8-21-19(17)23/h3-5,8-11,15H,6-7H2,1-2H3,(H,22,25)" QMG InChIKey InChI 1.03 RPBMXJHQYJLPDN-UHFFFAOYSA-N QMG SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1cc(c2ncccn12)c3cc(ccc3C)C(=O)NC4CC4" QMG SMILES CACTVS 3.385 "CC(=O)c1cc(c2ncccn12)c3cc(ccc3C)C(=O)NC4CC4" QMG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1c2cc(n3c2nccc3)C(=O)C)C(=O)NC4CC4" QMG SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1c2cc(n3c2nccc3)C(=O)C)C(=O)NC4CC4" # # 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 QMG "SYSTEMATIC NAME" ACDLabs 12.01 "3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide" QMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-cyclopropyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QMG "Create component" 2019-11-20 RCSB QMG "Initial release" 2020-03-11 RCSB ##