data_D41 # _chem_comp.id D41 _chem_comp.name "7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-04 _chem_comp.pdbx_modified_date 2015-10-09 _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 310.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D41 _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 4UCO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 D41 O O O 0 1 N N N 112.176 85.938 28.599 4.842 -1.242 0.170 O D41 1 D41 C13 C13 C 0 1 N N N 111.681 87.046 28.850 4.014 -0.359 0.053 C13 D41 2 D41 N2 N2 N 0 1 N N N 111.788 87.609 30.052 4.409 0.924 -0.066 N2 D41 3 D41 C12 C12 C 0 1 Y N N 110.924 87.778 27.781 2.579 -0.693 0.035 C12 D41 4 D41 C11 C11 C 0 1 Y N N 110.807 89.144 27.822 1.620 0.319 0.026 C11 D41 5 D41 C14 C14 C 0 1 Y N N 110.312 87.076 26.601 2.159 -2.043 0.020 C14 D41 6 D41 N3 N3 N 0 1 N N N 110.405 85.744 26.517 3.107 -3.045 0.022 N3 D41 7 D41 N4 N4 N 0 1 Y N N 109.635 87.719 25.656 0.880 -2.364 0.004 N4 D41 8 D41 C15 C15 C 0 1 Y N N 109.522 89.077 25.750 -0.073 -1.432 0.000 C15 D41 9 D41 N5 N5 N 0 1 Y N N 108.828 89.662 24.730 -1.373 -1.756 -0.016 N5 D41 10 D41 C4 C4 C 0 1 Y N N 108.693 90.984 24.816 -2.306 -0.834 -0.019 C4 D41 11 D41 C1 C1 C 0 1 N N N 107.884 91.622 23.653 -3.745 -1.281 -0.038 C1 D41 12 D41 C3 C3 C 0 1 N N N 107.808 93.151 23.751 -3.804 -2.810 -0.049 C3 D41 13 D41 C2 C2 C 0 1 N N N 106.449 91.071 23.618 -4.459 -0.752 1.208 C2 D41 14 D41 C C C 0 1 N N N 108.540 91.276 22.311 -4.433 -0.734 -1.290 C D41 15 D41 C10 C10 C 0 1 Y N N 110.075 89.825 26.821 0.275 -0.056 0.009 C10 D41 16 D41 C5 C5 C 0 1 Y N N 109.850 91.243 26.768 -0.807 0.927 -0.002 C5 D41 17 D41 N N N 0 1 Y N N 109.166 91.808 25.755 -2.059 0.463 -0.007 N D41 18 D41 C6 C6 C 0 1 Y N N 110.336 92.247 27.724 -0.528 2.370 0.007 C6 D41 19 D41 N1 N1 N 0 1 Y N N 110.033 93.558 27.448 0.526 2.997 -0.614 N1 D41 20 D41 C9 C9 C 0 1 Y N N 110.567 94.363 28.400 0.439 4.331 -0.377 C9 D41 21 D41 C8 C8 C 0 1 Y N N 111.208 93.584 29.315 -0.654 4.568 0.387 C8 D41 22 D41 C7 C7 C 0 1 Y N N 111.103 92.252 28.878 -1.279 3.340 0.633 C7 D41 23 D41 H21N H21N H 0 0 N N N 112.279 87.136 30.784 5.354 1.143 -0.058 H21N D41 24 D41 H22N H22N H 0 0 N N N 111.377 88.505 30.223 3.749 1.628 -0.159 H22N D41 25 D41 H11 H11 H 0 1 N N N 111.275 89.701 28.620 1.909 1.359 0.033 H11 D41 26 D41 H31N H31N H 0 0 N N N 109.918 85.426 25.703 4.047 -2.823 0.115 H31N D41 27 D41 H32N H32N H 0 0 N N N 111.368 85.481 26.454 2.835 -3.971 -0.069 H32N D41 28 D41 H31C H31C H 0 0 N N N 107.226 93.545 22.905 -3.314 -3.199 0.843 H31C D41 29 D41 H32C H32C H 0 0 N N N 107.320 93.434 24.695 -4.845 -3.133 -0.062 H32C D41 30 D41 H33C H33C H 0 0 N N N 108.824 93.571 23.724 -3.295 -3.186 -0.937 H33C D41 31 D41 H21C H21C H 0 0 N N N 105.897 91.536 22.788 -4.417 0.337 1.216 H21C D41 32 D41 H22C H22C H 0 0 N N N 106.478 89.981 23.473 -5.500 -1.076 1.195 H22C D41 33 D41 H23C H23C H 0 0 N N N 105.945 91.301 24.568 -3.969 -1.141 2.100 H23C D41 34 D41 HC1 HC1 H 0 1 N N N 107.963 91.730 21.492 -3.924 -1.111 -2.178 HC1 D41 35 D41 HC2 HC2 H 0 1 N N N 109.569 91.666 22.295 -5.474 -1.058 -1.304 HC2 D41 36 D41 HC3 HC3 H 0 1 N N N 108.560 90.184 22.183 -4.391 0.355 -1.282 HC3 D41 37 D41 H1 H1 H 0 1 N N N 109.499 93.872 26.663 1.217 2.559 -1.136 H1 D41 38 D41 H7 H7 H 0 1 N N N 111.541 91.388 29.356 -2.180 3.183 1.209 H7 D41 39 D41 H9 H9 H 0 1 N N N 110.496 95.440 28.428 1.128 5.080 -0.737 H9 D41 40 D41 H8 H8 H 0 1 N N N 111.705 93.926 30.211 -0.986 5.534 0.739 H8 D41 41 # 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 D41 O C13 DOUB N N 1 D41 C13 N2 SING N N 2 D41 C13 C12 SING N N 3 D41 C12 C11 SING Y N 4 D41 C12 C14 DOUB Y N 5 D41 C11 C10 DOUB Y N 6 D41 C14 N3 SING N N 7 D41 C14 N4 SING Y N 8 D41 N4 C15 DOUB Y N 9 D41 C15 N5 SING Y N 10 D41 C15 C10 SING Y N 11 D41 N5 C4 DOUB Y N 12 D41 C4 C1 SING N N 13 D41 C4 N SING Y N 14 D41 C1 C3 SING N N 15 D41 C1 C2 SING N N 16 D41 C1 C SING N N 17 D41 C10 C5 SING Y N 18 D41 C5 N DOUB Y N 19 D41 C5 C6 SING N N 20 D41 C6 N1 SING Y N 21 D41 C6 C7 DOUB Y N 22 D41 N1 C9 SING Y N 23 D41 C9 C8 DOUB Y N 24 D41 C8 C7 SING Y N 25 D41 N2 H21N SING N N 26 D41 N2 H22N SING N N 27 D41 C11 H11 SING N N 28 D41 N3 H31N SING N N 29 D41 N3 H32N SING N N 30 D41 C3 H31C SING N N 31 D41 C3 H32C SING N N 32 D41 C3 H33C SING N N 33 D41 C2 H21C SING N N 34 D41 C2 H22C SING N N 35 D41 C2 H23C SING N N 36 D41 C HC1 SING N N 37 D41 C HC2 SING N N 38 D41 C HC3 SING N N 39 D41 N1 H1 SING N N 40 D41 C7 H7 SING N N 41 D41 C9 H9 SING N N 42 D41 C8 H8 SING N N 43 # 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 D41 SMILES ACDLabs 12.01 "O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C)c3cccn3" D41 InChI InChI 1.03 "InChI=1S/C16H18N6O/c1-16(2,3)15-20-11(10-5-4-6-19-10)8-7-9(13(18)23)12(17)21-14(8)22-15/h4-7,19H,1-3H3,(H2,18,23)(H2,17,20,21,22)" D41 InChIKey InChI 1.03 QZUNGZQACLCXSW-UHFFFAOYSA-N D41 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1nc2nc(N)c(cc2c(n1)c3[nH]ccc3)C(N)=O" D41 SMILES CACTVS 3.385 "CC(C)(C)c1nc2nc(N)c(cc2c(n1)c3[nH]ccc3)C(N)=O" D41 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1nc(c2cc(c(nc2n1)N)C(=O)N)c3ccc[nH]3" D41 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1nc(c2cc(c(nc2n1)N)C(=O)N)c3ccc[nH]3" # 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 D41 "SYSTEMATIC NAME" ACDLabs 12.01 "7-amino-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide" D41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-azanyl-2-tert-butyl-4-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidine-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D41 "Create component" 2014-12-04 EBI D41 "Initial release" 2015-10-14 RCSB #