data_75P # _chem_comp.id 75P _chem_comp.name "7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 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 2016-09-01 _chem_comp.pdbx_modified_date 2016-09-23 _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 442.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 75P _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 5T5G _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 75P C4 C1 C 0 1 Y N N 42.768 54.314 1.819 -3.011 -0.441 0.259 C4 75P 1 75P C5 C2 C 0 1 Y N N 41.474 54.897 1.778 -1.808 0.306 0.238 C5 75P 2 75P C6 C3 C 0 1 Y N N 40.385 53.992 1.504 -0.580 -0.396 0.298 C6 75P 3 75P N1 N1 N 0 1 Y N N 40.614 52.700 1.266 -0.615 -1.719 0.371 N1 75P 4 75P N3 N2 N 0 1 Y N N 42.983 52.978 1.587 -2.938 -1.780 0.330 N3 75P 5 75P NBA N3 N 0 1 N N N 46.818 59.259 1.605 -7.890 3.048 -1.278 NBA 75P 6 75P CAZ C4 C 0 1 N N N 46.991 58.198 2.630 -7.863 2.358 0.019 CAZ 75P 7 75P CAY C5 C 0 1 N N N 46.083 57.042 2.352 -6.631 1.454 0.090 CAY 75P 8 75P OAX O1 O 0 1 N N N 44.715 57.399 2.473 -5.449 2.256 0.065 OAX 75P 9 75P CAW C6 C 0 1 Y N N 43.726 56.489 2.236 -4.259 1.604 0.122 CAW 75P 10 75P CAC C7 C 0 1 Y N N 42.445 57.074 2.186 -3.065 2.337 0.101 CAC 75P 11 75P OAB O2 O 0 1 N N N 42.430 58.426 2.403 -3.110 3.694 0.025 OAB 75P 12 75P CAA C8 C 0 1 N N N 41.161 59.090 2.456 -1.859 4.385 0.007 CAA 75P 13 75P CAD C9 C 0 1 Y N N 41.347 56.301 1.961 -1.856 1.704 0.158 CAD 75P 14 75P CAV C10 C 0 1 Y N N 43.885 55.142 2.062 -4.239 0.229 0.200 CAV 75P 15 75P C2 C11 C 0 1 Y N N 41.884 52.245 1.311 -1.767 -2.383 0.389 C2 75P 16 75P NBB N4 N 0 1 N N N 42.066 50.927 1.066 -1.735 -3.764 0.467 NBB 75P 17 75P CBF C12 C 0 1 N N N 40.969 50.047 0.668 -3.099 -4.325 0.475 CBF 75P 18 75P CBE C13 C 0 1 N N N 41.538 48.680 0.878 -3.195 -5.313 -0.706 CBE 75P 19 75P CBD C14 C 0 1 N N N 42.996 48.837 0.574 -1.712 -5.684 -0.972 CBD 75P 20 75P CBC C15 C 0 1 N N N 43.353 50.223 1.051 -0.996 -4.342 -0.676 CBC 75P 21 75P NAG N5 N 0 1 N N N 39.043 54.464 1.483 0.622 0.279 0.280 NAG 75P 22 75P CAH C16 C 0 1 N N N 37.903 53.606 1.210 1.882 -0.466 0.343 CAH 75P 23 75P CAI C17 C 0 1 N N N 37.720 53.417 -0.283 3.057 0.514 0.307 CAI 75P 24 75P CAJ C18 C 0 1 N N N 37.006 54.588 -0.942 4.372 -0.264 0.373 CAJ 75P 25 75P CAK C19 C 0 1 N N N 37.847 55.415 -1.904 5.547 0.716 0.338 CAK 75P 26 75P CAL C20 C 0 1 N N N 37.264 56.805 -2.076 6.862 -0.062 0.404 CAL 75P 27 75P NAM N6 N 0 1 N N N 36.516 56.988 -3.368 7.990 0.878 0.370 NAM 75P 28 75P CAN C21 C 0 1 N N N 36.591 58.382 -3.939 8.104 1.521 -0.957 CAN 75P 29 75P CAQ C22 C 0 1 N N N 35.040 56.702 -3.325 9.260 0.192 0.669 CAQ 75P 30 75P CAP C23 C 0 1 N N N 34.539 57.304 -4.611 10.209 0.446 -0.521 CAP 75P 31 75P CAO C24 C 0 1 N N N 35.382 58.535 -4.835 9.624 1.730 -1.166 CAO 75P 32 75P H1 H1 H 0 1 N N N 47.432 60.022 1.807 -8.695 3.651 -1.350 H1 75P 33 75P H2 H2 H 0 1 N N N 47.034 58.888 0.702 -7.036 3.564 -1.430 H2 75P 34 75P H4 H4 H 0 1 N N N 48.034 57.849 2.616 -7.821 3.094 0.821 H4 75P 35 75P H5 H5 H 0 1 N N N 46.756 58.612 3.622 -8.764 1.753 0.127 H5 75P 36 75P H6 H6 H 0 1 N N N 46.304 56.237 3.068 -6.658 0.875 1.014 H6 75P 37 75P H7 H7 H 0 1 N N N 46.267 56.684 1.328 -6.628 0.775 -0.763 H7 75P 38 75P H8 H8 H 0 1 N N N 41.316 60.164 2.635 -2.038 5.459 -0.056 H8 75P 39 75P H9 H9 H 0 1 N N N 40.634 58.950 1.501 -1.308 4.162 0.921 H9 75P 40 75P H10 H10 H 0 1 N N N 40.559 58.665 3.273 -1.278 4.062 -0.856 H10 75P 41 75P H11 H11 H 0 1 N N N 40.370 56.759 1.921 -0.942 2.278 0.142 H11 75P 42 75P H12 H12 H 0 1 N N N 44.873 54.708 2.111 -5.164 -0.329 0.215 H12 75P 43 75P H13 H13 H 0 1 N N N 40.699 50.205 -0.387 -3.279 -4.849 1.413 H13 75P 44 75P H14 H14 H 0 1 N N N 40.084 50.208 1.301 -3.829 -3.525 0.349 H14 75P 45 75P H15 H15 H 0 1 N N N 41.073 47.955 0.194 -3.768 -6.196 -0.424 H15 75P 46 75P H16 H16 H 0 1 N N N 41.390 48.351 1.917 -3.637 -4.831 -1.578 H16 75P 47 75P H17 H17 H 0 1 N N N 43.586 48.080 1.112 -1.376 -6.465 -0.290 H17 75P 48 75P H18 H18 H 0 1 N N N 43.177 48.743 -0.507 -1.565 -5.984 -2.010 H18 75P 49 75P H19 H19 H 0 1 N N N 43.794 50.190 2.058 -1.056 -3.681 -1.540 H19 75P 50 75P H20 H20 H 0 1 N N N 44.057 50.707 0.358 0.045 -4.520 -0.404 H20 75P 51 75P H21 H21 H 0 1 N N N 39.016 55.185 0.791 0.634 1.248 0.225 H21 75P 52 75P H22 H22 H 0 1 N N N 36.996 54.066 1.630 1.918 -1.042 1.268 H22 75P 53 75P H23 H23 H 0 1 N N N 38.068 52.626 1.681 1.947 -1.142 -0.509 H23 75P 54 75P H24 H24 H 0 1 N N N 37.129 52.505 -0.452 3.021 1.090 -0.617 H24 75P 55 75P H25 H25 H 0 1 N N N 38.711 53.303 -0.747 2.991 1.190 1.160 H25 75P 56 75P H26 H26 H 0 1 N N N 36.647 55.257 -0.146 4.408 -0.840 1.298 H26 75P 57 75P H27 H27 H 0 1 N N N 36.147 54.189 -1.501 4.438 -0.941 -0.479 H27 75P 58 75P H28 H28 H 0 1 N N N 37.874 54.912 -2.882 5.511 1.292 -0.587 H28 75P 59 75P H29 H29 H 0 1 N N N 38.869 55.500 -1.507 5.482 1.392 1.190 H29 75P 60 75P H30 H30 H 0 1 N N N 38.087 57.534 -2.044 6.898 -0.639 1.328 H30 75P 61 75P H31 H31 H 0 1 N N N 36.572 56.997 -1.243 6.928 -0.739 -0.449 H31 75P 62 75P H33 H33 H 0 1 N N N 37.516 58.507 -4.521 7.700 0.868 -1.731 H33 75P 63 75P H34 H34 H 0 1 N N N 36.564 59.127 -3.131 7.583 2.479 -0.960 H34 75P 64 75P H35 H35 H 0 1 N N N 34.570 57.182 -2.454 9.695 0.598 1.583 H35 75P 65 75P H36 H36 H 0 1 N N N 34.848 55.619 -3.295 9.085 -0.877 0.785 H36 75P 66 75P H37 H37 H 0 1 N N N 33.477 57.577 -4.520 11.227 0.619 -0.173 H37 75P 67 75P H38 H38 H 0 1 N N N 34.666 56.595 -5.442 10.179 -0.388 -1.222 H38 75P 68 75P H39 H39 H 0 1 N N N 35.693 58.599 -5.888 9.869 1.780 -2.227 H39 75P 69 75P H40 H40 H 0 1 N N N 34.817 59.439 -4.564 9.972 2.622 -0.644 H40 75P 70 # 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 75P CAO CAP SING N N 1 75P CAO CAN SING N N 2 75P CAP CAQ SING N N 3 75P CAN NAM SING N N 4 75P NAM CAQ SING N N 5 75P NAM CAL SING N N 6 75P CAL CAK SING N N 7 75P CAK CAJ SING N N 8 75P CAJ CAI SING N N 9 75P CAI CAH SING N N 10 75P CBD CBE SING N N 11 75P CBD CBC SING N N 12 75P CBF CBE SING N N 13 75P CBF NBB SING N N 14 75P CBC NBB SING N N 15 75P NBB C2 SING N N 16 75P CAH NAG SING N N 17 75P N1 C2 DOUB Y N 18 75P N1 C6 SING Y N 19 75P C2 N3 SING Y N 20 75P NAG C6 SING N N 21 75P C6 C5 DOUB Y N 22 75P N3 C4 DOUB Y N 23 75P NBA CAZ SING N N 24 75P C5 C4 SING Y N 25 75P C5 CAD SING Y N 26 75P C4 CAV SING Y N 27 75P CAD CAC DOUB Y N 28 75P CAV CAW DOUB Y N 29 75P CAC CAW SING Y N 30 75P CAC OAB SING N N 31 75P CAW OAX SING N N 32 75P CAY OAX SING N N 33 75P CAY CAZ SING N N 34 75P OAB CAA SING N N 35 75P NBA H1 SING N N 36 75P NBA H2 SING N N 37 75P CAZ H4 SING N N 38 75P CAZ H5 SING N N 39 75P CAY H6 SING N N 40 75P CAY H7 SING N N 41 75P CAA H8 SING N N 42 75P CAA H9 SING N N 43 75P CAA H10 SING N N 44 75P CAD H11 SING N N 45 75P CAV H12 SING N N 46 75P CBF H13 SING N N 47 75P CBF H14 SING N N 48 75P CBE H15 SING N N 49 75P CBE H16 SING N N 50 75P CBD H17 SING N N 51 75P CBD H18 SING N N 52 75P CBC H19 SING N N 53 75P CBC H20 SING N N 54 75P NAG H21 SING N N 55 75P CAH H22 SING N N 56 75P CAH H23 SING N N 57 75P CAI H24 SING N N 58 75P CAI H25 SING N N 59 75P CAJ H26 SING N N 60 75P CAJ H27 SING N N 61 75P CAK H28 SING N N 62 75P CAK H29 SING N N 63 75P CAL H30 SING N N 64 75P CAL H31 SING N N 65 75P CAN H33 SING N N 66 75P CAN H34 SING N N 67 75P CAQ H35 SING N N 68 75P CAQ H36 SING N N 69 75P CAP H37 SING N N 70 75P CAP H38 SING N N 71 75P CAO H39 SING N N 72 75P CAO H40 SING N N 73 # 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 75P SMILES ACDLabs 12.01 "c12cc(OCCN)c(OC)cc1c(nc(n2)N3CCCC3)NCCCCCN4CCCC4" 75P InChI InChI 1.03 "InChI=1S/C24H38N6O2/c1-31-21-17-19-20(18-22(21)32-16-9-25)27-24(30-14-7-8-15-30)28-23(19)26-10-3-2-4-11-29-12-5-6-13-29/h17-18H,2-16,25H2,1H3,(H,26,27,28)" 75P InChIKey InChI 1.03 UEDAXBZCRLISHC-UHFFFAOYSA-N 75P SMILES_CANONICAL CACTVS 3.385 "COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCN)N4CCCC4" 75P SMILES CACTVS 3.385 "COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCN)N4CCCC4" 75P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1cc2c(cc1OCCN)nc(nc2NCCCCCN3CCCC3)N4CCCC4" 75P SMILES "OpenEye OEToolkits" 2.0.5 "COc1cc2c(cc1OCCN)nc(nc2NCCCCCN3CCCC3)N4CCCC4" # 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 75P "SYSTEMATIC NAME" ACDLabs 12.01 "7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine" 75P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "7-(2-azanylethoxy)-6-methoxy-2-pyrrolidin-1-yl-~{N}-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 75P "Create component" 2016-09-01 RCSB 75P "Initial release" 2016-09-28 RCSB #