data_E11 # _chem_comp.id E11 _chem_comp.name "N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H38 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-23 _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 478.630 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E11 _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 3MO0 _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 E11 N1 N1 N 0 1 Y N N -20.318 -8.000 25.726 -0.962 -0.308 -0.067 N1 E11 1 E11 C2 C2 C 0 1 Y N N -19.410 -8.970 25.898 -2.274 -0.525 -0.021 C2 E11 2 E11 N3 N3 N 0 1 Y N N -18.411 -9.138 25.022 -3.158 0.454 0.009 N3 E11 3 E11 C4 C4 C 0 1 Y N N -18.299 -8.344 23.946 -2.754 1.735 -0.007 C4 E11 4 E11 C5 C5 C 0 1 Y N N -19.236 -7.338 23.736 -1.366 2.012 -0.056 C5 E11 5 E11 C6 C6 C 0 1 Y N N -20.256 -7.180 24.663 -0.465 0.920 -0.086 C6 E11 6 E11 CAC CAC C 0 1 Y N N -17.258 -8.514 23.039 -3.668 2.795 0.023 CAC E11 7 E11 CAD CAD C 0 1 Y N N -17.162 -7.689 21.925 -3.203 4.092 0.005 CAD E11 8 E11 CAE CAE C 0 1 Y N N -18.110 -6.695 21.705 -1.828 4.359 -0.044 CAE E11 9 E11 CAF CAF C 0 1 Y N N -19.146 -6.515 22.619 -0.920 3.339 -0.073 CAF E11 10 E11 OAK OAK O 0 1 N N N -18.054 -5.968 20.558 -1.393 5.647 -0.062 OAK E11 11 E11 OAL OAL O 0 1 N N N -16.118 -7.796 21.056 -4.087 5.123 0.034 OAL E11 12 E11 NAM NAM N 0 1 N N N -21.141 -6.197 24.528 0.898 1.130 -0.133 NAM E11 13 E11 NAN NAN N 0 1 N N N -19.577 -9.846 26.888 -2.730 -1.831 -0.003 NAN E11 14 E11 CAO CAO C 0 1 N N N -18.681 -11.004 26.996 -4.168 -2.104 0.048 CAO E11 15 E11 CAP CAP C 0 1 N N N -19.520 -12.209 27.426 -4.400 -3.616 0.058 CAP E11 16 E11 CAQ CAQ C 0 1 N N N -20.746 -12.366 26.522 -5.903 -3.901 0.111 CAQ E11 17 E11 NAR NAR N 0 1 N N N -21.676 -13.344 27.103 -6.125 -5.353 0.120 NAR E11 18 E11 CAS CAS C 0 1 N N N -22.974 -13.250 26.419 -7.531 -5.669 0.409 CAS E11 19 E11 CAU CAU C 0 1 N N N -21.142 -14.704 26.945 -5.699 -5.960 -1.148 CAU E11 20 E11 CAV CAV C 0 1 N N N -22.181 -5.998 25.548 1.814 -0.013 -0.164 CAV E11 21 E11 CAW CAW C 0 1 N N N -23.552 -6.385 24.988 2.092 -0.485 1.265 CAW E11 22 E11 CAX CAX C 0 1 N N N -24.657 -6.067 25.997 3.097 -1.638 1.230 CAX E11 23 E11 NAY NAY N 0 1 N N N -24.629 -4.632 26.320 4.341 -1.187 0.594 NAY E11 24 E11 CAZ CAZ C 0 1 N N N -23.354 -4.290 26.969 4.107 -0.773 -0.795 CAZ E11 25 E11 CBA CBA C 0 1 N N N -22.205 -4.533 25.989 3.133 0.406 -0.821 CBA E11 26 E11 CBB CBB C 0 1 N N N -25.755 -4.314 27.212 5.377 -2.226 0.667 CBB E11 27 E11 CBC CBC C 0 1 Y N N -25.815 -2.808 27.481 6.699 -1.648 0.232 CBC E11 28 E11 CBD CBD C 0 1 Y N N -25.954 -2.343 28.784 7.541 -1.070 1.163 CBD E11 29 E11 CBE CBE C 0 1 Y N N -25.989 -0.975 29.040 8.754 -0.540 0.764 CBE E11 30 E11 CBF CBF C 0 1 Y N N -25.885 -0.071 27.990 9.125 -0.589 -0.567 CBF E11 31 E11 CBG CBG C 0 1 Y N N -25.748 -0.535 26.686 8.283 -1.168 -1.498 CBG E11 32 E11 CBH CBH C 0 1 Y N N -25.714 -1.902 26.430 7.073 -1.703 -1.098 CBH E11 33 E11 CBI CBI C 0 1 N N N -15.633 -9.138 20.976 -5.475 4.787 0.082 CBI E11 34 E11 CBJ CBJ C 0 1 N N N -18.548 -4.639 20.750 0.020 5.854 -0.111 CBJ E11 35 E11 HAC HAC H 0 1 N N N -16.523 -9.289 23.201 -4.729 2.598 0.060 HAC E11 36 E11 HAF HAF H 0 1 N N N -19.878 -5.737 22.460 0.137 3.555 -0.110 HAF E11 37 E11 HNAM HNAM H 0 0 N N N -20.612 -5.349 24.503 1.249 2.034 -0.146 HNAM E11 38 E11 HNAN HNAN H 0 0 N N N -19.469 -9.330 27.738 -2.097 -2.566 -0.025 HNAN E11 39 E11 HAO HAO H 0 1 N N N -18.206 -11.204 26.024 -4.589 -1.666 0.953 HAO E11 40 E11 HAOA HAOA H 0 0 N N N -17.898 -10.805 27.742 -4.652 -1.668 -0.826 HAOA E11 41 E11 HAP HAP H 0 1 N N N -18.904 -13.118 27.357 -3.979 -4.055 -0.847 HAP E11 42 E11 HAPA HAPA H 0 0 N N N -19.855 -12.061 28.463 -3.917 -4.052 0.932 HAPA E11 43 E11 HAQ HAQ H 0 1 N N N -21.253 -11.395 26.425 -6.324 -3.463 1.016 HAQ E11 44 E11 HAQA HAQA H 0 0 N N N -20.424 -12.715 25.530 -6.386 -3.466 -0.763 HAQA E11 45 E11 HAS HAS H 0 1 N N N -23.672 -13.982 26.853 -8.167 -5.222 -0.356 HAS E11 46 E11 HASA HASA H 0 0 N N N -23.382 -12.236 26.544 -7.668 -6.750 0.410 HASA E11 47 E11 HASB HASB H 0 0 N N N -22.840 -13.462 25.348 -7.800 -5.267 1.385 HASB E11 48 E11 HAU HAU H 0 1 N N N -21.845 -15.428 27.383 -4.637 -5.770 -1.303 HAU E11 49 E11 HAUA HAUA H 0 0 N N N -21.009 -14.923 25.875 -5.875 -7.035 -1.114 HAUA E11 50 E11 HAUB HAUB H 0 0 N N N -20.172 -14.779 27.458 -6.269 -5.524 -1.969 HAUB E11 51 E11 HAV HAV H 0 1 N N N -21.952 -6.637 26.414 1.365 -0.825 -0.736 HAV E11 52 E11 HAW HAW H 0 1 N N N -23.736 -5.818 24.063 2.505 0.340 1.847 HAW E11 53 E11 HAWA HAWA H 0 0 N N N -23.561 -7.464 24.773 1.163 -0.825 1.724 HAWA E11 54 E11 HAX HAX H 0 1 N N N -25.634 -6.326 25.564 3.308 -1.967 2.248 HAX E11 55 E11 HAXA HAXA H 0 0 N N N -24.495 -6.652 26.914 2.678 -2.468 0.660 HAXA E11 56 E11 HAZ HAZ H 0 1 N N N -23.366 -3.231 27.266 5.052 -0.474 -1.249 HAZ E11 57 E11 HAZA HAZA H 0 0 N N N -23.215 -4.919 27.861 3.683 -1.607 -1.356 HAZA E11 58 E11 HBA HBA H 0 1 N N N -21.252 -4.289 26.482 2.947 0.703 -1.853 HBA E11 59 E11 HBAA HBAA H 0 0 N N N -22.342 -3.892 25.106 3.562 1.245 -0.272 HBAA E11 60 E11 HBB HBB H 0 1 N N N -26.694 -4.633 26.736 5.458 -2.587 1.692 HBB E11 61 E11 HBBA HBBA H 0 0 N N N -25.621 -4.846 28.166 5.108 -3.053 0.011 HBBA E11 62 E11 HBD HBD H 0 1 N N N -26.035 -3.045 29.600 7.251 -1.031 2.203 HBD E11 63 E11 HBE HBE H 0 1 N N N -26.097 -0.617 30.053 9.411 -0.088 1.492 HBE E11 64 E11 HBF HBF H 0 1 N N N -25.911 0.991 28.186 10.072 -0.175 -0.879 HBF E11 65 E11 HBG HBG H 0 1 N N N -25.668 0.168 25.870 8.573 -1.206 -2.538 HBG E11 66 E11 HBH HBH H 0 1 N N N -25.609 -2.260 25.416 6.417 -2.159 -1.825 HBH E11 67 E11 HBI HBI H 0 1 N N N -14.793 -9.183 20.267 -6.070 5.700 0.101 HBI E11 68 E11 HBIA HBIA H 0 0 N N N -15.292 -9.464 21.970 -5.738 4.200 -0.798 HBIA E11 69 E11 HBIB HBIB H 0 0 N N N -16.441 -9.800 20.630 -5.676 4.203 0.981 HBIB E11 70 E11 HBJ HBJ H 0 1 N N N -18.487 -4.084 19.802 0.485 5.400 0.764 HBJ E11 71 E11 HBJA HBJA H 0 0 N N N -19.596 -4.682 21.082 0.422 5.397 -1.015 HBJA E11 72 E11 HBJB HBJB H 0 0 N N N -17.942 -4.129 21.513 0.230 6.924 -0.121 HBJB E11 73 # 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 E11 C6 N1 DOUB Y N 1 E11 N1 C2 SING Y N 2 E11 N3 C2 DOUB Y N 3 E11 C2 NAN SING N N 4 E11 C4 N3 SING Y N 5 E11 CAC C4 DOUB Y N 6 E11 C5 C4 SING Y N 7 E11 CAF C5 DOUB Y N 8 E11 C5 C6 SING Y N 9 E11 NAM C6 SING N N 10 E11 CAD CAC SING Y N 11 E11 CAC HAC SING N N 12 E11 OAL CAD SING N N 13 E11 CAE CAD DOUB Y N 14 E11 OAK CAE SING N N 15 E11 CAE CAF SING Y N 16 E11 CAF HAF SING N N 17 E11 OAK CBJ SING N N 18 E11 CBI OAL SING N N 19 E11 NAM CAV SING N N 20 E11 NAM HNAM SING N N 21 E11 NAN CAO SING N N 22 E11 NAN HNAN SING N N 23 E11 CAO CAP SING N N 24 E11 CAO HAO SING N N 25 E11 CAO HAOA SING N N 26 E11 CAQ CAP SING N N 27 E11 CAP HAP SING N N 28 E11 CAP HAPA SING N N 29 E11 CAQ NAR SING N N 30 E11 CAQ HAQ SING N N 31 E11 CAQ HAQA SING N N 32 E11 CAS NAR SING N N 33 E11 CAU NAR SING N N 34 E11 CAS HAS SING N N 35 E11 CAS HASA SING N N 36 E11 CAS HASB SING N N 37 E11 CAU HAU SING N N 38 E11 CAU HAUA SING N N 39 E11 CAU HAUB SING N N 40 E11 CAW CAV SING N N 41 E11 CAV CBA SING N N 42 E11 CAV HAV SING N N 43 E11 CAW CAX SING N N 44 E11 CAW HAW SING N N 45 E11 CAW HAWA SING N N 46 E11 CAX NAY SING N N 47 E11 CAX HAX SING N N 48 E11 CAX HAXA SING N N 49 E11 NAY CAZ SING N N 50 E11 NAY CBB SING N N 51 E11 CBA CAZ SING N N 52 E11 CAZ HAZ SING N N 53 E11 CAZ HAZA SING N N 54 E11 CBA HBA SING N N 55 E11 CBA HBAA SING N N 56 E11 CBB CBC SING N N 57 E11 CBB HBB SING N N 58 E11 CBB HBBA SING N N 59 E11 CBH CBC DOUB Y N 60 E11 CBC CBD SING Y N 61 E11 CBD CBE DOUB Y N 62 E11 CBD HBD SING N N 63 E11 CBF CBE SING Y N 64 E11 CBE HBE SING N N 65 E11 CBG CBF DOUB Y N 66 E11 CBF HBF SING N N 67 E11 CBH CBG SING Y N 68 E11 CBG HBG SING N N 69 E11 CBH HBH SING N N 70 E11 CBI HBI SING N N 71 E11 CBI HBIA SING N N 72 E11 CBI HBIB SING N N 73 E11 CBJ HBJ SING N N 74 E11 CBJ HBJA SING N N 75 E11 CBJ HBJB SING N N 76 # 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 E11 SMILES ACDLabs 12.01 "O(c4cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)NCCCN(C)C)cc4OC)C" E11 SMILES_CANONICAL CACTVS 3.370 "COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC" E11 SMILES CACTVS 3.370 "COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccccc4)c2cc1OC" E11 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4)OC)OC" E11 SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4)OC)OC" E11 InChI InChI 1.03 "InChI=1S/C27H38N6O2/c1-32(2)14-8-13-28-27-30-23-18-25(35-4)24(34-3)17-22(23)26(31-27)29-21-11-15-33(16-12-21)19-20-9-6-5-7-10-20/h5-7,9-10,17-18,21H,8,11-16,19H2,1-4H3,(H2,28,29,30,31)" E11 InChIKey InChI 1.03 YYFDMPHIONBOKZ-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 E11 "SYSTEMATIC NAME" ACDLabs 12.01 "N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6,7-dimethoxyquinazoline-2,4-diamine" E11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N2-[3-(dimethylamino)propyl]-6,7-dimethoxy-N4-[1-(phenylmethyl)piperidin-4-yl]quinazoline-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E11 "Create component" 2010-04-23 RCSB E11 "Modify aromatic_flag" 2011-06-04 RCSB E11 "Modify descriptor" 2011-06-04 RCSB #