data_E72 # _chem_comp.id E72 _chem_comp.name "7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H52 N8 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 544.776 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E72 _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 3MO5 _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 E72 N1 N1 N 0 1 Y N N 15.748 -6.226 42.279 -0.621 0.550 0.644 N1 E72 1 E72 C2 C2 C 0 1 Y N N 15.873 -5.477 41.143 0.372 1.406 0.420 C2 E72 2 E72 N3 N3 N 0 1 Y N N 15.046 -5.705 40.082 1.617 1.018 0.227 N3 E72 3 E72 C4 C4 C 0 1 Y N N 14.095 -6.676 40.124 1.934 -0.286 0.250 C4 E72 4 E72 C5 C5 C 0 1 Y N N 13.998 -7.518 41.269 0.908 -1.233 0.486 C5 E72 5 E72 C6 C6 C 0 1 Y N N 14.848 -7.253 42.360 -0.410 -0.758 0.686 C6 E72 6 E72 CAA CAA C 0 1 Y N N 12.243 -7.925 39.071 3.521 -2.079 0.081 CAA E72 7 E72 CAB CAB C 0 1 Y N N 12.184 -8.793 40.196 2.500 -3.010 0.315 CAB E72 8 E72 CAC CAC C 0 1 Y N N 13.063 -8.583 41.297 1.213 -2.600 0.515 CAC E72 9 E72 CAF CAF C 0 1 Y N N 13.199 -6.859 39.040 3.247 -0.729 0.047 CAF E72 10 E72 OAK OAK O 0 1 N N N 11.310 -8.083 38.075 4.793 -2.512 -0.116 OAK E72 11 E72 OAL OAL O 0 1 N N N 11.308 -9.862 40.169 2.794 -4.338 0.342 OAL E72 12 E72 CAM CAM C 0 1 N N N 10.518 -9.963 41.370 1.711 -5.238 0.585 CAM E72 13 E72 NAN NAN N 0 1 N N N 14.735 -7.983 43.473 -1.450 -1.634 0.919 NAN E72 14 E72 CAO CAO C 0 1 N N N 15.609 -7.786 44.636 -2.807 -1.122 1.124 CAO E72 15 E72 CAP CAP C 0 1 N N N 15.756 -9.131 45.377 -3.616 -2.131 1.945 CAP E72 16 E72 CAQ CAQ C 0 1 N N N 16.585 -8.951 46.659 -5.050 -1.619 2.103 CAQ E72 17 E72 NAR NAR N 0 1 N N N 15.952 -7.936 47.538 -5.656 -1.441 0.778 NAR E72 18 E72 CAS CAS C 0 1 N N N 15.810 -6.609 46.873 -4.925 -0.442 -0.011 CAS E72 19 E72 CAT CAT C 0 1 N N N 14.980 -6.739 45.582 -3.487 -0.918 -0.233 CAT E72 20 E72 NAU NAU N 0 1 N N N 16.802 -4.509 41.048 0.086 2.760 0.389 NAU E72 21 E72 CAV CAV C 0 1 N N N 17.601 -4.005 42.199 1.157 3.729 0.144 CAV E72 22 E72 CAW CAW C 0 1 N N N 18.592 -5.024 42.801 0.577 5.145 0.160 CAW E72 23 E72 CAX CAX C 0 1 N N N 19.445 -5.806 41.786 1.696 6.157 -0.095 CAX E72 24 E72 NAY NAY N 0 1 N N N 20.773 -5.180 41.626 1.139 7.516 -0.080 NAY E72 25 E72 CAZ CAZ C 0 1 N N N 20.780 -4.405 40.375 0.647 7.869 1.258 CAZ E72 26 E72 CBA CBA C 0 1 N N N 21.769 -6.240 41.451 2.127 8.495 -0.553 CBA E72 27 E72 CBB CBB C 0 1 N N N 11.882 -8.079 36.755 5.789 -1.514 -0.349 CBB E72 28 E72 CBC CBC C 0 1 N N N 10.871 -7.467 35.778 7.149 -2.187 -0.546 CBC E72 29 E72 CBD CBD C 0 1 N N N 9.539 -8.225 35.786 8.215 -1.119 -0.796 CBD E72 30 E72 CBE CBE C 0 1 N N N 8.364 -7.272 36.021 9.575 -1.792 -0.993 CBE E72 31 E72 CBF CBF C 0 1 N N N 7.491 -7.759 37.178 10.642 -0.723 -1.243 CBF E72 32 E72 NBG NBG N 0 1 N N N 6.394 -6.807 37.397 11.947 -1.369 -1.432 NBG E72 33 E72 CBH CBH C 0 1 N N N 16.751 -7.792 48.757 -7.077 -1.084 0.893 CBH E72 34 E72 CBI CBI C 0 1 N N N 15.822 -7.540 49.939 -7.733 -1.150 -0.487 CBI E72 35 E72 CBJ CBJ C 0 1 N N N 16.466 -6.594 50.946 -9.212 -0.778 -0.368 CBJ E72 36 E72 CBK CBK C 0 1 N N N 15.494 -6.287 52.080 -9.868 -0.845 -1.748 CBK E72 37 E72 CBL CBL C 0 1 N N N 16.121 -5.324 53.081 -11.347 -0.473 -1.628 CBL E72 38 E72 NBM NBM N 0 1 N N N 15.093 -4.902 54.031 -11.977 -0.537 -2.954 NBM E72 39 E72 HAC HAC H 0 1 N N N 13.017 -9.237 42.155 0.433 -3.326 0.694 HAC E72 40 E72 HAF HAF H 0 1 N N N 13.238 -6.194 38.190 4.040 -0.018 -0.134 HAF E72 41 E72 HAM HAM H 0 1 N N N 9.842 -10.827 41.293 2.082 -6.263 0.581 HAM E72 42 E72 HAMA HAMA H 0 0 N N N 11.183 -10.094 42.236 1.265 -5.017 1.555 HAMA E72 43 E72 HAMB HAMB H 0 0 N N N 9.926 -9.045 41.497 0.959 -5.121 -0.196 HAMB E72 44 E72 HNAN HNAN H 0 0 N N N 13.808 -7.815 43.807 -1.282 -2.589 0.947 HNAN E72 45 E72 HAO HAO H 0 1 N N N 16.597 -7.429 44.309 -2.762 -0.172 1.656 HAO E72 46 E72 HAP HAP H 0 1 N N N 14.757 -9.507 45.643 -3.627 -3.092 1.431 HAP E72 47 E72 HAPA HAPA H 0 0 N N N 16.262 -9.852 44.718 -3.161 -2.248 2.928 HAPA E72 48 E72 HAQ HAQ H 0 1 N N N 16.639 -9.911 47.194 -5.632 -2.342 2.675 HAQ E72 49 E72 HAQA HAQA H 0 0 N N N 17.599 -8.618 46.392 -5.038 -0.664 2.629 HAQA E72 50 E72 HAS HAS H 0 1 N N N 15.303 -5.914 47.559 -5.416 -0.310 -0.975 HAS E72 51 E72 HASA HASA H 0 0 N N N 16.809 -6.223 46.622 -4.914 0.507 0.525 HASA E72 52 E72 HAT HAT H 0 1 N N N 14.951 -5.764 45.073 -2.940 -0.169 -0.805 HAT E72 53 E72 HATA HATA H 0 0 N N N 13.959 -7.055 45.841 -3.497 -1.861 -0.780 HATA E72 54 E72 HNAU HNAU H 0 0 N N N 17.478 -4.864 40.402 -0.824 3.067 0.528 HNAU E72 55 E72 HAV HAV H 0 1 N N N 18.183 -3.140 41.848 1.914 3.638 0.923 HAV E72 56 E72 HAVA HAVA H 0 0 N N N 16.897 -3.715 42.993 1.610 3.533 -0.827 HAVA E72 57 E72 HAW HAW H 0 1 N N N 19.282 -4.468 43.452 -0.180 5.236 -0.619 HAW E72 58 E72 HAWA HAWA H 0 0 N N N 18.004 -5.758 43.372 0.124 5.341 1.132 HAWA E72 59 E72 HAX HAX H 0 1 N N N 19.575 -6.837 42.146 2.453 6.066 0.684 HAX E72 60 E72 HAXA HAXA H 0 0 N N N 18.931 -5.811 40.813 2.148 5.961 -1.067 HAXA E72 61 E72 HAZ HAZ H 0 1 N N N 21.764 -3.932 40.242 1.469 7.820 1.972 HAZ E72 62 E72 HAZA HAZA H 0 0 N N N 20.578 -5.076 39.527 0.240 8.880 1.241 HAZA E72 63 E72 HAZB HAZB H 0 0 N N N 20.003 -3.628 40.421 -0.133 7.168 1.555 HAZB E72 64 E72 HBA HBA H 0 1 N N N 22.766 -5.791 41.330 2.422 8.250 -1.573 HBA E72 65 E72 HBAA HBAA H 0 0 N N N 21.767 -6.895 42.335 1.689 9.493 -0.531 HBAA E72 66 E72 HBAB HBAB H 0 0 N N N 21.522 -6.831 40.556 3.003 8.469 0.095 HBAB E72 67 E72 HBB HBB H 0 1 N N N 12.806 -7.482 36.754 5.532 -0.946 -1.243 HBB E72 68 E72 HBBA HBBA H 0 0 N N N 12.115 -9.110 36.449 5.837 -0.841 0.507 HBBA E72 69 E72 HBC HBC H 0 1 N N N 10.684 -6.424 36.072 7.406 -2.755 0.348 HBC E72 70 E72 HBCA HBCA H 0 0 N N N 11.293 -7.507 34.763 7.101 -2.860 -1.402 HBCA E72 71 E72 HBD HBD H 0 1 N N N 9.406 -8.723 34.814 7.958 -0.551 -1.690 HBD E72 72 E72 HBDA HBDA H 0 0 N N N 9.559 -8.973 36.592 8.264 -0.446 0.060 HBDA E72 73 E72 HBE HBE H 0 1 N N N 8.756 -6.273 36.263 9.833 -2.359 -0.099 HBE E72 74 E72 HBEA HBEA H 0 0 N N N 7.754 -7.224 35.107 9.527 -2.464 -1.849 HBEA E72 75 E72 HBF HBF H 0 1 N N N 7.075 -8.748 36.933 10.384 -0.155 -2.137 HBF E72 76 E72 HBFA HBFA H 0 0 N N N 8.100 -7.833 38.091 10.690 -0.051 -0.387 HBFA E72 77 E72 HNBG HNBG H 0 0 N N N 5.822 -7.125 38.154 12.669 -0.684 -1.599 HNBG E72 78 E72 HNBA HNBA H 0 0 N N N 6.772 -5.908 37.620 12.179 -1.954 -0.643 HNBA E72 79 E72 HBH HBH H 0 1 N N N 17.327 -8.713 48.931 -7.574 -1.782 1.566 HBH E72 80 E72 HBHA HBHA H 0 0 N N N 17.443 -6.944 48.646 -7.166 -0.072 1.289 HBHA E72 81 E72 HBI HBI H 0 1 N N N 14.889 -7.089 49.571 -7.236 -0.452 -1.160 HBI E72 82 E72 HBIA HBIA H 0 0 N N N 15.606 -8.498 50.435 -7.644 -2.162 -0.883 HBIA E72 83 E72 HBJ HBJ H 0 1 N N N 17.368 -7.067 51.361 -9.709 -1.477 0.305 HBJ E72 84 E72 HBJA HBJA H 0 0 N N N 16.738 -5.656 50.439 -9.301 0.233 0.029 HBJA E72 85 E72 HBK HBK H 0 1 N N N 14.586 -5.829 51.661 -9.371 -0.146 -2.421 HBK E72 86 E72 HBKA HBKA H 0 0 N N N 15.236 -7.224 52.596 -9.779 -1.856 -2.144 HBKA E72 87 E72 HBL HBL H 0 1 N N N 16.939 -5.827 53.618 -11.845 -1.171 -0.955 HBL E72 88 E72 HBLA HBLA H 0 0 N N N 16.521 -4.446 52.552 -11.436 0.539 -1.232 HBLA E72 89 E72 HNBM HNBM H 0 0 N N N 15.491 -4.269 54.695 -12.956 -0.295 -2.901 HNBM E72 90 E72 HNBB HNBB H 0 0 N N N 14.352 -4.446 53.539 -11.494 0.054 -3.613 HNBB E72 91 # 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 E72 C2 N1 DOUB Y N 1 E72 N1 C6 SING Y N 2 E72 N3 C2 SING Y N 3 E72 NAU C2 SING N N 4 E72 N3 C4 DOUB Y N 5 E72 CAF C4 SING Y N 6 E72 C4 C5 SING Y N 7 E72 C5 CAC SING Y N 8 E72 C5 C6 DOUB Y N 9 E72 C6 NAN SING N N 10 E72 OAK CAA SING N N 11 E72 CAF CAA DOUB Y N 12 E72 CAA CAB SING Y N 13 E72 OAL CAB SING N N 14 E72 CAB CAC DOUB Y N 15 E72 CAC HAC SING N N 16 E72 CAF HAF SING N N 17 E72 CBB OAK SING N N 18 E72 OAL CAM SING N N 19 E72 CAM HAM SING N N 20 E72 CAM HAMA SING N N 21 E72 CAM HAMB SING N N 22 E72 NAN CAO SING N N 23 E72 NAN HNAN SING N N 24 E72 CAO CAP SING N N 25 E72 CAO CAT SING N N 26 E72 CAO HAO SING N N 27 E72 CAP CAQ SING N N 28 E72 CAP HAP SING N N 29 E72 CAP HAPA SING N N 30 E72 CAQ NAR SING N N 31 E72 CAQ HAQ SING N N 32 E72 CAQ HAQA SING N N 33 E72 CAS NAR SING N N 34 E72 NAR CBH SING N N 35 E72 CAT CAS SING N N 36 E72 CAS HAS SING N N 37 E72 CAS HASA SING N N 38 E72 CAT HAT SING N N 39 E72 CAT HATA SING N N 40 E72 NAU CAV SING N N 41 E72 NAU HNAU SING N N 42 E72 CAV CAW SING N N 43 E72 CAV HAV SING N N 44 E72 CAV HAVA SING N N 45 E72 CAX CAW SING N N 46 E72 CAW HAW SING N N 47 E72 CAW HAWA SING N N 48 E72 NAY CAX SING N N 49 E72 CAX HAX SING N N 50 E72 CAX HAXA SING N N 51 E72 CAZ NAY SING N N 52 E72 CBA NAY SING N N 53 E72 CAZ HAZ SING N N 54 E72 CAZ HAZA SING N N 55 E72 CAZ HAZB SING N N 56 E72 CBA HBA SING N N 57 E72 CBA HBAA SING N N 58 E72 CBA HBAB SING N N 59 E72 CBC CBB SING N N 60 E72 CBB HBB SING N N 61 E72 CBB HBBA SING N N 62 E72 CBC CBD SING N N 63 E72 CBC HBC SING N N 64 E72 CBC HBCA SING N N 65 E72 CBD CBE SING N N 66 E72 CBD HBD SING N N 67 E72 CBD HBDA SING N N 68 E72 CBE CBF SING N N 69 E72 CBE HBE SING N N 70 E72 CBE HBEA SING N N 71 E72 CBF NBG SING N N 72 E72 CBF HBF SING N N 73 E72 CBF HBFA SING N N 74 E72 NBG HNBG SING N N 75 E72 NBG HNBA SING N N 76 E72 CBH CBI SING N N 77 E72 CBH HBH SING N N 78 E72 CBH HBHA SING N N 79 E72 CBI CBJ SING N N 80 E72 CBI HBI SING N N 81 E72 CBI HBIA SING N N 82 E72 CBJ CBK SING N N 83 E72 CBJ HBJ SING N N 84 E72 CBJ HBJA SING N N 85 E72 CBK CBL SING N N 86 E72 CBK HBK SING N N 87 E72 CBK HBKA SING N N 88 E72 CBL NBM SING N N 89 E72 CBL HBL SING N N 90 E72 CBL HBLA SING N N 91 E72 NBM HNBM SING N N 92 E72 NBM HNBB SING N N 93 # 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 E72 SMILES ACDLabs 12.01 "O(c3cc1c(nc(nc1NC2CCN(CCCCCN)CC2)NCCCN(C)C)cc3OCCCCCN)C" E72 SMILES_CANONICAL CACTVS 3.370 "COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN" E72 SMILES CACTVS 3.370 "COc1cc2c(NC3CCN(CCCCCN)CC3)nc(NCCCN(C)C)nc2cc1OCCCCCN" E72 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)CCCCCN)OC)OCCCCCN" E72 SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)CCCCCN)OC)OCCCCCN" E72 InChI InChI 1.03 "InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)" E72 InChIKey InChI 1.03 DCGOBPRQIYFVOD-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 E72 "SYSTEMATIC NAME" ACDLabs 12.01 "7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine" E72 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "7-(5-azanylpentoxy)-N4-[1-(5-azanylpentyl)piperidin-4-yl]-N2-[3-(dimethylamino)propyl]-6-methoxy-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 E72 "Create component" 2010-04-23 RCSB E72 "Modify aromatic_flag" 2011-06-04 RCSB E72 "Modify descriptor" 2011-06-04 RCSB #