data_XX4 # _chem_comp.id XX4 _chem_comp.name "3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-31 _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 418.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XX4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 XX4 C01 C01 C 0 1 N N N 197.917 8.792 21.078 4.820 0.484 1.806 C01 XX4 1 XX4 N02 N02 N 0 1 N N N 198.307 7.445 20.609 4.731 -0.079 0.457 N02 XX4 2 XX4 C03 C03 C 0 1 N N N 199.059 6.602 21.431 3.587 0.033 -0.246 C03 XX4 3 XX4 O04 O04 O 0 1 N N N 199.382 5.500 21.054 3.513 -0.433 -1.363 O04 XX4 4 XX4 C05 C05 C 0 1 N N N 199.483 7.033 22.800 2.398 0.736 0.357 C05 XX4 5 XX4 C06 C06 C 0 1 N N N 198.597 6.374 23.874 1.238 0.723 -0.640 C06 XX4 6 XX4 N07 N07 N 0 1 N N N 197.370 5.767 23.291 0.083 1.407 -0.054 N07 XX4 7 XX4 C08 C08 C 0 1 N N N 196.136 6.619 23.114 -0.910 0.662 0.735 C08 XX4 8 XX4 C09 C09 C 0 1 Y N N 195.037 5.877 22.372 -2.280 1.178 0.365 C09 XX4 9 XX4 C10 C10 C 0 1 Y N N 193.929 6.566 21.892 -3.377 0.383 0.499 C10 XX4 10 XX4 C11 C11 C 0 1 Y N N 192.893 5.852 21.188 -4.643 0.880 0.162 C11 XX4 11 XX4 C12 C12 C 0 1 N N N 191.687 6.578 20.675 -5.832 0.024 0.303 C12 XX4 12 XX4 O13 O13 O 0 1 N N N 190.591 6.272 21.110 -6.897 0.512 0.632 O13 XX4 13 XX4 C14 C14 C 0 1 Y N N 191.802 7.684 19.653 -5.732 -1.428 0.047 C14 XX4 14 XX4 C15 C15 C 0 1 Y N N 193.071 8.051 19.097 -6.810 -2.267 0.336 C15 XX4 15 XX4 C16 C16 C 0 1 Y N N 193.149 9.094 18.146 -6.710 -3.622 0.094 C16 XX4 16 XX4 C17 C17 C 0 1 Y N N 191.980 9.778 17.739 -5.544 -4.149 -0.434 C17 XX4 17 XX4 C18 C18 C 0 1 Y N N 190.725 9.427 18.279 -4.472 -3.323 -0.722 C18 XX4 18 XX4 C19 C19 C 0 1 Y N N 190.628 8.384 19.226 -4.561 -1.966 -0.491 C19 XX4 19 XX4 C20 C20 C 0 1 Y N N 193.016 4.432 20.988 -4.777 2.192 -0.310 C20 XX4 20 XX4 C21 C21 C 0 1 Y N N 194.128 3.746 21.474 -3.676 2.986 -0.447 C21 XX4 21 XX4 C22 C22 C 0 1 Y N N 195.152 4.448 22.170 -2.409 2.488 -0.116 C22 XX4 22 XX4 N23 N23 N 0 1 N N N 196.232 3.775 22.649 -1.305 3.267 -0.280 N23 XX4 23 XX4 C24 C24 C 0 1 N N N 197.365 4.394 22.937 -0.093 2.758 -0.226 C24 XX4 24 XX4 N25 N25 N 0 1 N N N 198.555 3.686 22.902 0.999 3.577 -0.346 N25 XX4 25 XX4 C26 C26 C 0 1 N N N 197.869 7.010 19.245 5.887 -0.763 -0.129 C26 XX4 26 XX4 C27 C27 C 0 1 N N N 199.050 6.372 18.450 7.067 0.207 -0.211 C27 XX4 27 XX4 C28 C28 C 0 1 N N N 198.566 5.826 17.096 8.273 -0.507 -0.823 C28 XX4 28 XX4 C29 C29 C 0 1 N N N 197.450 4.789 17.327 8.656 -1.703 0.052 C29 XX4 29 XX4 C30 C30 C 0 1 N N N 196.252 5.482 17.999 7.476 -2.673 0.133 C30 XX4 30 XX4 C31 C31 C 0 1 N N N 196.679 6.013 19.379 6.269 -1.959 0.745 C31 XX4 31 XX4 H011 1H01 H 0 0 N N N 197.820 8.786 22.174 5.171 1.515 1.748 H011 XX4 32 XX4 H012 2H01 H 0 0 N N N 198.687 9.520 20.782 3.837 0.461 2.275 H012 XX4 33 XX4 H013 3H01 H 0 0 N N N 196.954 9.072 20.627 5.520 -0.104 2.400 H013 XX4 34 XX4 H051 1H05 H 0 0 N N N 200.529 6.735 22.964 2.098 0.224 1.271 H051 XX4 35 XX4 H052 2H05 H 0 0 N N N 199.381 8.126 22.876 2.666 1.767 0.590 H052 XX4 36 XX4 H061 1H06 H 0 0 N N N 199.178 5.583 24.371 1.538 1.236 -1.554 H061 XX4 37 XX4 H062 2H06 H 0 0 N N N 198.286 7.154 24.585 0.970 -0.307 -0.873 H062 XX4 38 XX4 H081 1H08 H 0 0 N N N 195.760 6.904 24.107 -0.841 -0.401 0.505 H081 XX4 39 XX4 H082 2H08 H 0 0 N N N 196.413 7.503 22.521 -0.730 0.822 1.799 H082 XX4 40 XX4 H10 H10 H 0 1 N N N 193.845 7.632 22.046 -3.271 -0.628 0.863 H10 XX4 41 XX4 H15 H15 H 0 1 N N N 193.967 7.531 19.404 -7.720 -1.857 0.748 H15 XX4 42 XX4 H16 H16 H 0 1 N N N 194.106 9.370 17.728 -7.543 -4.272 0.317 H16 XX4 43 XX4 H17 H17 H 0 1 N N N 192.048 10.573 17.011 -5.471 -5.210 -0.621 H17 XX4 44 XX4 H18 H18 H 0 1 N N N 189.837 9.957 17.968 -3.565 -3.742 -1.133 H18 XX4 45 XX4 H19 H19 H 0 1 N N N 189.664 8.113 19.630 -3.725 -1.322 -0.721 H19 XX4 46 XX4 H20 H20 H 0 1 N N N 192.243 3.895 20.459 -5.753 2.576 -0.566 H20 XX4 47 XX4 H21 H21 H 0 1 N N N 194.213 2.680 21.322 -3.781 3.997 -0.811 H21 XX4 48 XX4 H251 1H25 H 0 0 N N N 199.314 4.290 23.147 1.893 3.201 -0.309 H251 XX4 49 XX4 H252 2H25 H 0 0 N N N 198.642 2.718 22.668 0.879 4.531 -0.467 H252 XX4 50 XX4 H26 H26 H 0 1 N N N 197.536 7.892 18.678 5.633 -1.112 -1.130 H26 XX4 51 XX4 H271 1H27 H 0 0 N N N 199.819 7.139 18.273 6.794 1.059 -0.834 H271 XX4 52 XX4 H272 2H27 H 0 0 N N N 199.463 5.540 19.039 7.320 0.556 0.790 H272 XX4 53 XX4 H281 1H28 H 0 0 N N N 198.176 6.654 16.486 8.020 -0.856 -1.824 H281 XX4 54 XX4 H282 2H28 H 0 0 N N N 199.407 5.348 16.573 9.114 0.184 -0.881 H282 XX4 55 XX4 H291 1H29 H 0 0 N N N 197.137 4.363 16.363 9.515 -2.212 -0.384 H291 XX4 56 XX4 H292 2H29 H 0 0 N N N 197.822 3.981 17.974 8.909 -1.354 1.053 H292 XX4 57 XX4 H301 1H30 H 0 0 N N N 195.913 6.320 17.372 7.222 -3.022 -0.868 H301 XX4 58 XX4 H302 2H30 H 0 0 N N N 195.430 4.761 18.120 7.748 -3.525 0.757 H302 XX4 59 XX4 H311 1H31 H 0 0 N N N 196.990 5.166 20.008 6.523 -1.610 1.747 H311 XX4 60 XX4 H312 2H31 H 0 0 N N N 195.827 6.539 19.834 5.429 -2.650 0.803 H312 XX4 61 # 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 XX4 C01 N02 SING N N 1 XX4 C01 H011 SING N N 2 XX4 C01 H012 SING N N 3 XX4 C01 H013 SING N N 4 XX4 N02 C26 SING N N 5 XX4 N02 C03 SING N N 6 XX4 C03 O04 DOUB N N 7 XX4 C03 C05 SING N N 8 XX4 C05 C06 SING N N 9 XX4 C05 H051 SING N N 10 XX4 C05 H052 SING N N 11 XX4 C06 N07 SING N N 12 XX4 C06 H061 SING N N 13 XX4 C06 H062 SING N N 14 XX4 N07 C24 SING N N 15 XX4 N07 C08 SING N N 16 XX4 C08 C09 SING N N 17 XX4 C08 H081 SING N N 18 XX4 C08 H082 SING N N 19 XX4 C09 C10 DOUB Y N 20 XX4 C09 C22 SING Y N 21 XX4 C10 C11 SING Y N 22 XX4 C10 H10 SING N N 23 XX4 C11 C12 SING N N 24 XX4 C11 C20 DOUB Y N 25 XX4 C12 C14 SING N N 26 XX4 C12 O13 DOUB N N 27 XX4 C14 C15 DOUB Y N 28 XX4 C14 C19 SING Y N 29 XX4 C15 C16 SING Y N 30 XX4 C15 H15 SING N N 31 XX4 C16 C17 DOUB Y N 32 XX4 C16 H16 SING N N 33 XX4 C17 C18 SING Y N 34 XX4 C17 H17 SING N N 35 XX4 C18 C19 DOUB Y N 36 XX4 C18 H18 SING N N 37 XX4 C19 H19 SING N N 38 XX4 C20 C21 SING Y N 39 XX4 C20 H20 SING N N 40 XX4 C21 C22 DOUB Y N 41 XX4 C21 H21 SING N N 42 XX4 C22 N23 SING N N 43 XX4 N23 C24 DOUB N N 44 XX4 C24 N25 SING N N 45 XX4 N25 H251 SING N N 46 XX4 N25 H252 SING N N 47 XX4 C26 C27 SING N N 48 XX4 C26 C31 SING N N 49 XX4 C26 H26 SING N N 50 XX4 C27 C28 SING N N 51 XX4 C27 H271 SING N N 52 XX4 C27 H272 SING N N 53 XX4 C28 C29 SING N N 54 XX4 C28 H281 SING N N 55 XX4 C28 H282 SING N N 56 XX4 C29 C30 SING N N 57 XX4 C29 H291 SING N N 58 XX4 C29 H292 SING N N 59 XX4 C30 C31 SING N N 60 XX4 C30 H301 SING N N 61 XX4 C30 H302 SING N N 62 XX4 C31 H311 SING N N 63 XX4 C31 H312 SING N N 64 # 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 XX4 SMILES ACDLabs 10.04 "O=C(c2ccc1N=C(N(Cc1c2)CCC(=O)N(C)C3CCCCC3)N)c4ccccc4" XX4 SMILES_CANONICAL CACTVS 3.341 "CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4" XX4 SMILES CACTVS 3.341 "CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4" XX4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4" XX4 SMILES "OpenEye OEToolkits" 1.5.0 "CN(C1CCCCC1)C(=O)CCN2Cc3cc(ccc3N=C2N)C(=O)c4ccccc4" XX4 InChI InChI 1.03 "InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)" XX4 InChIKey InChI 1.03 KTRFBFMYAJOXLG-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 XX4 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[2-amino-6-(phenylcarbonyl)quinazolin-3(4H)-yl]-N-cyclohexyl-N-methylpropanamide" XX4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[2-amino-6-(phenylcarbonyl)-4H-quinazolin-3-yl]-N-cyclohexyl-N-methyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XX4 "Create component" 2007-05-31 RCSB XX4 "Modify descriptor" 2011-06-04 RCSB #