data_E67 # _chem_comp.id E67 _chem_comp.name "7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-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 "C31 H47 N7 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 549.751 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E67 _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 3MO2 _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 E67 N1 N1 N 0 1 Y N N 15.047 42.308 37.192 0.753 -0.619 0.770 N1 E67 1 E67 C2 C2 C 0 1 Y N N 14.223 41.486 37.929 -0.260 -1.458 0.573 C2 E67 2 E67 N3 N3 N 0 1 Y N N 12.883 41.507 37.748 -1.497 -1.047 0.368 N3 E67 3 E67 C4 C4 C 0 1 Y N N 12.343 42.357 36.824 -1.783 0.264 0.351 C4 E67 4 E67 C5 C5 C 0 1 Y N N 13.182 43.222 36.054 -0.734 1.194 0.556 C5 E67 5 E67 C6 C6 C 0 1 Y N N 14.575 43.174 36.259 0.573 0.694 0.771 C6 E67 6 E67 CAA CAA C 0 1 Y N N 10.362 43.272 35.652 -3.327 2.089 0.127 CAA E67 7 E67 CAB CAB C 0 1 Y N N 11.199 44.135 34.893 -2.284 3.002 0.331 CAB E67 8 E67 CAC CAC C 0 1 Y N N 12.613 44.101 35.102 -1.007 2.568 0.542 CAC E67 9 E67 CAF CAF C 0 1 Y N N 10.938 42.384 36.619 -3.085 0.732 0.136 CAF E67 10 E67 OAK OAK O 0 1 N N N 9.004 43.339 35.398 -4.589 2.545 -0.082 OAK E67 11 E67 OAL OAL O 0 1 N N N 10.597 44.988 33.969 -2.547 4.337 0.317 OAL E67 12 E67 CAM CAM C 0 1 N N N 11.301 45.212 32.737 -1.442 5.218 0.530 CAM E67 13 E67 NAN NAN N 0 1 N N N 15.413 43.964 35.543 1.633 1.552 0.976 NAN E67 14 E67 CAO CAO C 0 1 N N N 16.905 44.031 35.625 2.978 1.015 1.197 CAO E67 15 E67 CAP CAP C 0 1 N N N 17.356 45.487 35.485 3.812 2.031 1.983 CAP E67 16 E67 CAQ CAQ C 0 1 N N N 18.940 45.590 35.543 5.234 1.491 2.157 CAQ E67 17 E67 NAR NAR N 0 1 N N N 19.550 44.786 34.428 5.834 1.254 0.838 NAR E67 18 E67 CAS CAS C 0 1 N N N 19.128 43.339 34.610 5.077 0.247 0.084 CAS E67 19 E67 CAT CAT C 0 1 N N N 17.584 43.222 34.498 3.650 0.748 -0.153 CAT E67 20 E67 NAU NAU N 0 1 N N N 14.813 40.682 38.814 -0.007 -2.818 0.583 NAU E67 21 E67 CAV CAV C 0 1 N N N 16.287 40.822 38.847 -1.100 -3.769 0.370 CAV E67 22 E67 CAW CAW C 0 1 N N N 16.789 40.600 40.255 -0.554 -5.197 0.429 CAW E67 23 E67 CAX CAX C 0 1 N N N 16.764 41.802 41.041 -1.696 -6.190 0.206 CAX E67 24 E67 NAY NAY N 0 1 N N N 17.284 41.392 42.365 -1.171 -7.561 0.262 NAY E67 25 E67 CAZ CAZ C 0 1 N N N 16.228 41.369 43.399 -2.264 -8.542 0.290 CAZ E67 26 E67 CBA CBA C 0 1 N N N 18.416 42.292 42.707 -0.258 -7.822 -0.858 CBA E67 27 E67 CBB CBB C 0 1 N N N 8.122 42.891 36.437 -5.609 1.564 -0.284 CBB E67 28 E67 CBC CBC C 0 1 N N N 6.664 43.027 35.996 -6.952 2.262 -0.501 CBC E67 29 E67 CBD CBD C 0 1 N N N 6.182 42.131 34.854 -8.044 1.212 -0.716 CBD E67 30 E67 CBE CBE C 0 1 N N N 6.165 42.743 33.451 -9.388 1.910 -0.933 CBE E67 31 E67 CBF CBF C 0 1 N N N 5.645 41.657 32.487 -10.479 0.860 -1.149 CBF E67 32 E67 NBG NBG N 0 1 N N N 5.582 42.128 31.111 -11.770 1.531 -1.357 NBG E67 33 E67 CBH CBH C 0 1 N N N 21.047 44.954 34.545 7.245 0.866 0.964 CBH E67 34 E67 CBI CBI C 0 1 Y N N 21.946 44.254 33.473 7.891 0.871 -0.398 CBI E67 35 E67 CBJ CBJ C 0 1 Y N N 23.273 43.855 33.880 8.489 2.022 -0.875 CBJ E67 36 E67 CBK CBK C 0 1 Y N N 24.188 43.219 32.992 9.081 2.026 -2.125 CBK E67 37 E67 CBL CBL C 0 1 Y N N 23.750 42.957 31.577 9.074 0.879 -2.896 CBL E67 38 E67 CBM CBM C 0 1 Y N N 22.345 43.390 31.176 8.476 -0.272 -2.419 CBM E67 39 E67 CBN CBN C 0 1 Y N N 21.496 44.021 32.128 7.889 -0.278 -1.167 CBN E67 40 E67 HAC HAC H 0 1 N N N 13.254 44.753 34.527 -0.210 3.280 0.699 HAC E67 41 E67 HAF HAF H 0 1 N N N 10.299 41.731 37.195 -3.894 0.034 -0.023 HAF E67 42 E67 HAM HAM H 0 1 N N N 10.721 45.899 32.102 -1.001 5.016 1.506 HAM E67 43 E67 HAMA HAMA H 0 0 N N N 12.285 45.654 32.952 -0.695 5.058 -0.247 HAMA E67 44 E67 HAMB HAMB H 0 0 N N N 11.436 44.254 32.213 -1.789 6.250 0.495 HAMB E67 45 E67 HNAN HNAN H 0 0 N N N 15.239 43.698 34.595 1.488 2.511 0.974 HNAN E67 46 E67 HAO HAO H 0 1 N N N 17.197 43.606 36.597 2.911 0.085 1.761 HAO E67 47 E67 HAP HAP H 0 1 N N N 17.005 45.881 34.520 3.846 2.974 1.437 HAP E67 48 E67 HAPA HAPA H 0 0 N N N 16.927 46.077 36.308 3.361 2.192 2.962 HAPA E67 49 E67 HAQ HAQ H 0 1 N N N 19.240 46.643 35.437 5.834 2.218 2.704 HAQ E67 50 E67 HAQA HAQA H 0 0 N N N 19.294 45.199 36.508 5.200 0.554 2.714 HAQA E67 51 E67 HAS HAS H 0 1 N N N 19.598 42.722 33.830 5.563 0.070 -0.876 HAS E67 52 E67 HASA HASA H 0 0 N N N 19.449 42.988 35.602 5.044 -0.684 0.651 HASA E67 53 E67 HAT HAT H 0 1 N N N 17.293 42.165 34.585 3.084 -0.007 -0.698 HAT E67 54 E67 HATA HATA H 0 0 N N N 17.260 43.616 33.523 3.681 1.670 -0.733 HATA E67 55 E67 HNAU HNAU H 0 0 N N N 14.458 40.905 39.722 0.896 -3.142 0.732 HNAU E67 56 E67 HAV HAV H 0 1 N N N 16.740 40.077 38.176 -1.854 -3.636 1.146 HAV E67 57 E67 HAVA HAVA H 0 0 N N N 16.565 41.833 38.515 -1.550 -3.592 -0.608 HAVA E67 58 E67 HAW HAW H 0 1 N N N 16.146 39.852 40.741 0.200 -5.330 -0.347 HAW E67 59 E67 HAWA HAWA H 0 0 N N N 17.827 40.238 40.203 -0.104 -5.374 1.406 HAWA E67 60 E67 HAX HAX H 0 1 N N N 17.395 42.583 40.592 -2.450 -6.057 0.982 HAX E67 61 E67 HAXA HAXA H 0 0 N N N 15.742 42.202 41.122 -2.146 -6.013 -0.771 HAXA E67 62 E67 HAZ HAZ H 0 1 N N N 16.663 41.060 44.361 -2.870 -8.437 -0.610 HAZ E67 63 E67 HAZA HAZA H 0 0 N N N 15.792 42.374 43.500 -1.848 -9.549 0.332 HAZA E67 64 E67 HAZB HAZB H 0 0 N N N 15.443 40.657 43.105 -2.886 -8.369 1.168 HAZB E67 65 E67 HBA HBA H 0 1 N N N 18.825 42.011 43.689 0.579 -7.125 -0.814 HBA E67 66 E67 HBAA HBAA H 0 0 N N N 19.202 42.199 41.943 0.116 -8.843 -0.791 HBAA E67 67 E67 HBAB HBAB H 0 0 N N N 18.060 43.332 42.742 -0.791 -7.690 -1.799 HBAB E67 68 E67 HBB HBB H 0 1 N N N 8.334 41.835 36.660 -5.366 0.962 -1.160 HBB E67 69 E67 HBBA HBBA H 0 0 N N N 8.285 43.502 37.337 -5.671 0.920 0.593 HBBA E67 70 E67 HBC HBC H 0 1 N N N 6.043 42.789 36.872 -7.195 2.864 0.375 HBC E67 71 E67 HBCA HBCA H 0 0 N N N 6.527 44.067 35.665 -6.890 2.907 -1.378 HBCA E67 72 E67 HBD HBD H 0 1 N N N 6.856 41.263 34.819 -7.801 0.611 -1.592 HBD E67 73 E67 HBDA HBDA H 0 0 N N N 5.149 41.836 35.090 -8.107 0.568 0.161 HBDA E67 74 E67 HBE HBE H 0 1 N N N 5.504 43.622 33.427 -9.630 2.512 -0.057 HBE E67 75 E67 HBEA HBEA H 0 0 N N N 7.178 43.057 33.160 -9.325 2.555 -1.810 HBEA E67 76 E67 HBF HBF H 0 1 N N N 6.326 40.794 32.531 -10.237 0.259 -2.025 HBF E67 77 E67 HBFA HBFA H 0 0 N N N 4.633 41.363 32.803 -10.542 0.216 -0.272 HBFA E67 78 E67 HNBG HNBG H 0 0 N N N 5.241 41.395 30.523 -12.508 0.858 -1.502 HNBG E67 79 E67 HNBA HNBA H 0 0 N N N 4.966 42.914 31.056 -11.987 2.145 -0.587 HNBA E67 80 E67 HBH HBH H 0 1 N N N 21.252 46.033 34.476 7.760 1.575 1.613 HBH E67 81 E67 HBHA HBHA H 0 0 N N N 21.338 44.541 35.522 7.311 -0.133 1.394 HBHA E67 82 E67 HBJ HBJ H 0 1 N N N 23.584 44.046 34.897 8.494 2.918 -0.272 HBJ E67 83 E67 HBK HBK H 0 1 N N N 25.174 42.932 33.327 9.548 2.925 -2.498 HBK E67 84 E67 HBL HBL H 0 1 N N N 24.410 42.478 30.869 9.536 0.883 -3.872 HBL E67 85 E67 HBM HBM H 0 1 N N N 21.994 43.218 30.169 8.470 -1.168 -3.022 HBM E67 86 E67 HBN HBN H 0 1 N N N 20.502 44.328 31.837 7.422 -1.177 -0.794 HBN E67 87 # 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 E67 C6 N1 DOUB Y N 1 E67 N1 C2 SING Y N 2 E67 N3 C2 DOUB Y N 3 E67 C2 NAU SING N N 4 E67 C4 N3 SING Y N 5 E67 C5 C4 SING Y N 6 E67 CAF C4 DOUB Y N 7 E67 CAC C5 DOUB Y N 8 E67 C5 C6 SING Y N 9 E67 NAN C6 SING N N 10 E67 CAB CAA DOUB Y N 11 E67 OAK CAA SING N N 12 E67 CAA CAF SING Y N 13 E67 OAL CAB SING N N 14 E67 CAB CAC SING Y N 15 E67 CAC HAC SING N N 16 E67 CAF HAF SING N N 17 E67 OAK CBB SING N N 18 E67 CAM OAL SING N N 19 E67 CAM HAM SING N N 20 E67 CAM HAMA SING N N 21 E67 CAM HAMB SING N N 22 E67 NAN CAO SING N N 23 E67 NAN HNAN SING N N 24 E67 CAT CAO SING N N 25 E67 CAP CAO SING N N 26 E67 CAO HAO SING N N 27 E67 CAP CAQ SING N N 28 E67 CAP HAP SING N N 29 E67 CAP HAPA SING N N 30 E67 NAR CAQ SING N N 31 E67 CAQ HAQ SING N N 32 E67 CAQ HAQA SING N N 33 E67 NAR CBH SING N N 34 E67 NAR CAS SING N N 35 E67 CAT CAS SING N N 36 E67 CAS HAS SING N N 37 E67 CAS HASA SING N N 38 E67 CAT HAT SING N N 39 E67 CAT HATA SING N N 40 E67 NAU CAV SING N N 41 E67 NAU HNAU SING N N 42 E67 CAV CAW SING N N 43 E67 CAV HAV SING N N 44 E67 CAV HAVA SING N N 45 E67 CAW CAX SING N N 46 E67 CAW HAW SING N N 47 E67 CAW HAWA SING N N 48 E67 CAX NAY SING N N 49 E67 CAX HAX SING N N 50 E67 CAX HAXA SING N N 51 E67 NAY CBA SING N N 52 E67 NAY CAZ SING N N 53 E67 CAZ HAZ SING N N 54 E67 CAZ HAZA SING N N 55 E67 CAZ HAZB SING N N 56 E67 CBA HBA SING N N 57 E67 CBA HBAA SING N N 58 E67 CBA HBAB SING N N 59 E67 CBC CBB SING N N 60 E67 CBB HBB SING N N 61 E67 CBB HBBA SING N N 62 E67 CBD CBC SING N N 63 E67 CBC HBC SING N N 64 E67 CBC HBCA SING N N 65 E67 CBE CBD SING N N 66 E67 CBD HBD SING N N 67 E67 CBD HBDA SING N N 68 E67 CBF CBE SING N N 69 E67 CBE HBE SING N N 70 E67 CBE HBEA SING N N 71 E67 NBG CBF SING N N 72 E67 CBF HBF SING N N 73 E67 CBF HBFA SING N N 74 E67 NBG HNBG SING N N 75 E67 NBG HNBA SING N N 76 E67 CBI CBH SING N N 77 E67 CBH HBH SING N N 78 E67 CBH HBHA SING N N 79 E67 CBN CBI DOUB Y N 80 E67 CBI CBJ SING Y N 81 E67 CBK CBJ DOUB Y N 82 E67 CBJ HBJ SING N N 83 E67 CBL CBK SING Y N 84 E67 CBK HBK SING N N 85 E67 CBM CBL DOUB Y N 86 E67 CBL HBL SING N N 87 E67 CBM CBN SING Y N 88 E67 CBM HBM SING N N 89 E67 CBN HBN SING N N 90 # 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 E67 SMILES ACDLabs 12.01 "O(c4cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)NCCCN(C)C)cc4OCCCCCN)C" E67 SMILES_CANONICAL CACTVS 3.370 "COc1cc2c(NC3CCN(CC3)Cc4ccccc4)nc(NCCCN(C)C)nc2cc1OCCCCCN" E67 SMILES CACTVS 3.370 "COc1cc2c(NC3CCN(CC3)Cc4ccccc4)nc(NCCCN(C)C)nc2cc1OCCCCCN" E67 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4)OC)OCCCCCN" E67 SMILES "OpenEye OEToolkits" 1.7.0 "CN(C)CCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)Cc4ccccc4)OC)OCCCCCN" E67 InChI InChI 1.03 "InChI=1S/C31H47N7O2/c1-37(2)17-10-16-33-31-35-27-22-29(40-20-9-5-8-15-32)28(39-3)21-26(27)30(36-31)34-25-13-18-38(19-14-25)23-24-11-6-4-7-12-24/h4,6-7,11-12,21-22,25H,5,8-10,13-20,23,32H2,1-3H3,(H2,33,34,35,36)" E67 InChIKey InChI 1.03 KJNBMUDJPFXUTG-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 E67 "SYSTEMATIC NAME" ACDLabs 12.01 "7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine" E67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "7-(5-azanylpentoxy)-N2-[3-(dimethylamino)propyl]-6-methoxy-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 E67 "Create component" 2010-04-23 RCSB E67 "Modify aromatic_flag" 2011-06-04 RCSB E67 "Modify descriptor" 2011-06-04 RCSB #