data_3PS # _chem_comp.id 3PS _chem_comp.name "4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-07 _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 309.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3PS _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 3PS6 _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 3PS C1 C1 C 0 1 N N N 44.594 11.675 28.328 3.168 3.494 0.186 C1 3PS 1 3PS N2 N2 N 0 1 Y N N 46.674 12.784 28.573 4.552 1.492 0.181 N2 3PS 2 3PS C3 C3 C 0 1 Y N N 47.375 13.753 29.162 4.762 0.183 0.139 C3 3PS 3 3PS N4 N4 N 0 1 N N N 48.724 13.889 28.810 6.040 -0.331 0.191 N4 3PS 4 3PS C5 C5 C 0 1 Y N N 46.793 14.589 30.095 3.637 -0.673 0.040 C5 3PS 5 3PS C6 C6 C 0 1 Y N N 45.449 14.420 30.401 2.352 -0.081 -0.009 C6 3PS 6 3PS C7 C7 C 0 1 Y N N 44.857 15.255 31.330 1.213 -0.914 -0.107 C7 3PS 7 3PS N8 N8 N 0 1 Y N N 44.734 13.466 29.817 2.253 1.251 0.041 N8 3PS 8 3PS C9 C9 C 0 1 Y N N 45.399 12.713 28.950 3.331 1.997 0.133 C9 3PS 9 3PS C10 C10 C 0 1 Y N N 46.926 16.418 31.622 2.653 -2.851 -0.105 C10 3PS 10 3PS C11 C11 C 0 1 Y N N 45.595 16.249 31.942 1.384 -2.292 -0.154 C11 3PS 11 3PS C12 C12 C 0 1 Y N N 47.526 15.584 30.703 3.766 -2.065 -0.010 C12 3PS 12 3PS C13 C13 C 0 1 N N N 43.434 15.101 31.719 -0.137 -0.327 -0.159 C13 3PS 13 3PS O14 O14 O 0 1 N N N 42.998 15.825 32.608 -0.278 0.881 -0.117 O14 3PS 14 3PS N15 N15 N 0 1 N N N 42.711 14.115 31.046 -1.217 -1.128 -0.253 N15 3PS 15 3PS C16 C16 C 0 1 Y N N 41.454 13.641 31.369 -2.504 -0.577 -0.203 C16 3PS 16 3PS C17 C17 C 0 1 Y N N 40.671 12.866 30.388 -3.540 -1.267 0.409 C17 3PS 17 3PS N18 N18 N 0 1 Y N N 39.403 12.414 30.732 -4.754 -0.754 0.460 N18 3PS 18 3PS C19 C19 C 0 1 Y N N 38.896 12.676 31.902 -5.032 0.427 -0.065 C19 3PS 19 3PS C20 C20 C 0 1 Y N N 39.534 13.332 32.875 -4.046 1.175 -0.696 C20 3PS 20 3PS C21 C21 C 0 1 Y N N 40.842 13.807 32.548 -2.759 0.673 -0.764 C21 3PS 21 3PS O22 O22 O 0 1 N N N 37.670 12.228 32.308 -6.297 0.914 0.011 O22 3PS 22 3PS C23 C23 C 0 1 N N N 36.617 13.183 32.224 -7.268 0.098 0.671 C23 3PS 23 3PS H1 H1 H 0 1 N N N 45.214 11.104 27.621 3.187 3.898 -0.827 H1 3PS 24 3PS H1A H1A H 0 1 N N N 44.205 10.998 29.103 2.217 3.740 0.657 H1A 3PS 25 3PS H1B H1B H 0 1 N N N 43.753 12.137 27.789 3.983 3.928 0.765 H1B 3PS 26 3PS HN4 HN4 H 0 1 N N N 48.963 13.195 28.131 6.800 0.266 0.259 HN4 3PS 27 3PS HN4A HN4A H 0 0 N N N 48.878 14.799 28.425 6.178 -1.291 0.159 HN4A 3PS 28 3PS H10 H10 H 0 1 N N N 47.498 17.204 32.092 2.762 -3.924 -0.142 H10 3PS 29 3PS H11 H11 H 0 1 N N N 45.129 16.895 32.672 0.520 -2.936 -0.228 H11 3PS 30 3PS H12 H12 H 0 1 N N N 48.571 15.711 30.460 4.746 -2.518 0.027 H12 3PS 31 3PS HN15 HN15 H 0 0 N N N 43.149 13.708 30.245 -1.103 -2.086 -0.355 HN15 3PS 32 3PS H17 H17 H 0 1 N N N 41.080 12.652 29.411 -3.350 -2.235 0.850 H17 3PS 33 3PS H20 H20 H 0 1 N N N 39.090 13.493 33.846 -4.280 2.139 -1.123 H20 3PS 34 3PS H21 H21 H 0 1 N N N 41.381 14.344 33.315 -1.971 1.235 -1.243 H21 3PS 35 3PS H23 H23 H 0 1 N N N 35.679 12.726 32.572 -7.352 -0.857 0.152 H23 3PS 36 3PS H23A H23A H 0 0 N N N 36.858 14.051 32.855 -6.957 -0.074 1.701 H23A 3PS 37 3PS H23B H23B H 0 0 N N N 36.501 13.510 31.180 -8.234 0.603 0.662 H23B 3PS 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 3PS C1 C9 SING N N 1 3PS C1 H1 SING N N 2 3PS C1 H1A SING N N 3 3PS C1 H1B SING N N 4 3PS N2 C9 DOUB Y N 5 3PS N2 C3 SING Y N 6 3PS N4 C3 SING N N 7 3PS C3 C5 DOUB Y N 8 3PS N4 HN4 SING N N 9 3PS N4 HN4A SING N N 10 3PS C5 C6 SING Y N 11 3PS C5 C12 SING Y N 12 3PS N8 C6 DOUB Y N 13 3PS C6 C7 SING Y N 14 3PS C7 C13 SING N N 15 3PS C7 C11 DOUB Y N 16 3PS C9 N8 SING Y N 17 3PS C12 C10 DOUB Y N 18 3PS C10 C11 SING Y N 19 3PS C10 H10 SING N N 20 3PS C11 H11 SING N N 21 3PS C12 H12 SING N N 22 3PS N15 C13 SING N N 23 3PS C13 O14 DOUB N N 24 3PS N15 C16 SING N N 25 3PS N15 HN15 SING N N 26 3PS C17 C16 DOUB Y N 27 3PS C16 C21 SING Y N 28 3PS C17 N18 SING Y N 29 3PS C17 H17 SING N N 30 3PS N18 C19 DOUB Y N 31 3PS C19 O22 SING N N 32 3PS C19 C20 SING Y N 33 3PS C21 C20 DOUB Y N 34 3PS C20 H20 SING N N 35 3PS C21 H21 SING N N 36 3PS C23 O22 SING N N 37 3PS C23 H23 SING N N 38 3PS C23 H23A SING N N 39 3PS C23 H23B 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 3PS SMILES ACDLabs 12.01 "O=C(Nc1cnc(OC)cc1)c3c2nc(nc(N)c2ccc3)C" 3PS SMILES_CANONICAL CACTVS 3.370 "COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1" 3PS SMILES CACTVS 3.370 "COc1ccc(NC(=O)c2cccc3c(N)nc(C)nc23)cn1" 3PS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1nc2c(cccc2C(=O)Nc3ccc(nc3)OC)c(n1)N" 3PS SMILES "OpenEye OEToolkits" 1.7.0 "Cc1nc2c(cccc2C(=O)Nc3ccc(nc3)OC)c(n1)N" 3PS InChI InChI 1.03 "InChI=1S/C16H15N5O2/c1-9-19-14-11(15(17)20-9)4-3-5-12(14)16(22)21-10-6-7-13(23-2)18-8-10/h3-8H,1-2H3,(H,21,22)(H2,17,19,20)" 3PS InChIKey InChI 1.03 IBOOEVQOPIWXHO-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 3PS "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8-carboxamide" 3PS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-azanyl-N-(6-methoxypyridin-3-yl)-2-methyl-quinazoline-8-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 3PS "Create component" 2010-12-07 RCSB 3PS "Modify aromatic_flag" 2011-06-04 RCSB 3PS "Modify descriptor" 2011-06-04 RCSB #