data_AEE # _chem_comp.id AEE _chem_comp.name "6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-25 _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 440.583 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AEE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _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 EBI # 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 AEE CAQ CAQ C 0 1 N N N -50.623 -0.583 -12.561 -7.141 -0.215 -0.551 CAQ AEE 1 AEE CAO CAO C 0 1 N N N -49.561 -0.778 -11.452 -7.736 0.879 0.337 CAO AEE 2 AEE NBF NBF N 0 1 N N N -49.302 -2.224 -11.147 -6.960 2.116 0.183 NBF AEE 3 AEE CAN CAN C 0 1 N N N -50.355 -2.793 -10.258 -7.509 3.081 1.146 CAN AEE 4 AEE CAA CAA C 0 1 N N N -50.515 -1.941 -8.975 -6.594 4.305 1.218 CAA AEE 5 AEE CAP CAP C 0 1 N N N -49.008 -3.080 -12.342 -5.591 1.817 0.619 CAP AEE 6 AEE CAR CAR C 0 1 N N N -49.788 -2.709 -13.636 -4.996 0.723 -0.269 CAR AEE 7 AEE NBG NBG N 0 1 N N N -50.189 -1.267 -13.807 -5.772 -0.514 -0.115 NBG AEE 8 AEE CAS CAS C 0 1 N N N -49.193 -0.448 -14.580 -5.223 -1.478 -1.078 CAS AEE 9 AEE CAX CAX C 0 1 Y N N -49.908 -0.117 -15.888 -3.745 -1.644 -0.836 CAX AEE 10 AEE CAI CAI C 0 1 Y N N -50.913 0.855 -15.906 -3.295 -2.614 0.041 CAI AEE 11 AEE CAK CAK C 0 1 Y N N -51.593 1.120 -17.098 -1.943 -2.771 0.267 CAK AEE 12 AEE CAJ CAJ C 0 1 Y N N -49.591 -0.837 -17.035 -2.844 -0.829 -1.498 CAJ AEE 13 AEE CAL CAL C 0 1 Y N N -50.270 -0.571 -18.218 -1.489 -0.972 -1.278 CAL AEE 14 AEE CAY CAY C 0 1 Y N N -51.260 0.410 -18.261 -1.029 -1.949 -0.394 CAY AEE 15 AEE CBA CBA C 0 1 Y N N -51.942 0.639 -19.457 0.422 -2.111 -0.157 CBA AEE 16 AEE NAW NAW N 0 1 Y N N -53.090 1.323 -19.573 1.076 -3.317 -0.021 NAW AEE 17 AEE CAM CAM C 0 1 Y N N -51.590 0.170 -20.656 1.316 -1.097 -0.045 CAM AEE 18 AEE C5 C5 C 0 1 Y N N -52.494 0.578 -21.540 2.620 -1.709 0.185 C5 AEE 19 AEE C4 C4 C 0 1 Y N N -53.447 1.314 -20.853 2.411 -3.102 0.187 C4 AEE 20 AEE N3 N3 N 0 1 Y N N -54.494 1.837 -21.527 3.460 -3.902 0.375 N3 AEE 21 AEE C2 C2 C 0 1 Y N N -54.633 1.653 -22.845 4.663 -3.402 0.555 C2 AEE 22 AEE N1 N1 N 0 1 Y N N -53.735 0.956 -23.530 4.904 -2.103 0.560 N1 AEE 23 AEE C6 C6 C 0 1 Y N N -52.652 0.406 -22.916 3.923 -1.223 0.381 C6 AEE 24 AEE NAV NAV N 0 1 N N N -51.750 -0.302 -23.612 4.180 0.135 0.387 NAV AEE 25 AEE CBE CBE C 0 1 N N R -52.121 -0.863 -24.916 5.546 0.622 0.592 CBE AEE 26 AEE CAB CAB C 0 1 N N N -51.250 -2.069 -25.301 5.837 0.709 2.092 CAB AEE 27 AEE CAZ CAZ C 0 1 Y N N -52.029 0.263 -25.954 5.692 1.987 -0.028 CAZ AEE 28 AEE CAG CAG C 0 1 Y N N -51.447 1.500 -25.584 6.850 2.319 -0.706 CAG AEE 29 AEE CAD CAD C 0 1 Y N N -51.360 2.561 -26.494 6.984 3.571 -1.275 CAD AEE 30 AEE CAC CAC C 0 1 Y N N -51.864 2.352 -27.784 5.959 4.493 -1.166 CAC AEE 31 AEE CAE CAE C 0 1 Y N N -52.440 1.121 -28.159 4.801 4.161 -0.489 CAE AEE 32 AEE CAH CAH C 0 1 Y N N -52.542 0.067 -27.248 4.665 2.907 0.077 CAH AEE 33 AEE HAQ1 1HAQ H 0 0 N N N -50.742 0.492 -12.762 -7.751 -1.115 -0.475 HAQ1 AEE 34 AEE HAQ2 2HAQ H 0 0 N N N -51.580 -1.010 -12.227 -7.126 0.126 -1.586 HAQ2 AEE 35 AEE HAO1 1HAO H 0 0 N N N -49.945 -0.307 -10.535 -7.705 0.558 1.378 HAO1 AEE 36 AEE HAO2 2HAO H 0 0 N N N -48.619 -0.320 -11.788 -8.770 1.061 0.045 HAO2 AEE 37 AEE HAN1 1HAN H 0 0 N N N -50.059 -3.812 -9.969 -7.572 2.616 2.130 HAN1 AEE 38 AEE HAN2 2HAN H 0 0 N N N -51.312 -2.807 -10.800 -8.504 3.389 0.825 HAN2 AEE 39 AEE HAA1 1HAA H 0 0 N N N -51.446 -1.359 -9.036 -6.530 4.770 0.235 HAA1 AEE 40 AEE HAA2 2HAA H 0 0 N N N -49.659 -1.256 -8.881 -7.001 5.020 1.933 HAA2 AEE 41 AEE HAA3 3HAA H 0 0 N N N -50.553 -2.603 -8.097 -5.599 3.996 1.540 HAA3 AEE 42 AEE HAP1 1HAP H 0 0 N N N -49.324 -4.099 -12.075 -4.981 2.717 0.543 HAP1 AEE 43 AEE HAP2 2HAP H 0 0 N N N -47.935 -2.984 -12.563 -5.606 1.476 1.654 HAP2 AEE 44 AEE HAR1 1HAR H 0 0 N N N -50.734 -3.266 -13.573 -3.962 0.541 0.023 HAR1 AEE 45 AEE HAR2 2HAR H 0 0 N N N -49.140 -2.965 -14.487 -5.027 1.044 -1.310 HAR2 AEE 46 AEE HAS1 1HAS H 0 0 N N N -48.248 -0.987 -14.745 -5.722 -2.439 -0.953 HAS1 AEE 47 AEE HAS2 2HAS H 0 0 N N N -48.920 0.467 -14.033 -5.387 -1.113 -2.092 HAS2 AEE 48 AEE HAI HAI H 0 1 N N N -51.162 1.397 -15.006 -4.004 -3.249 0.552 HAI AEE 49 AEE HAK HAK H 0 1 N N N -52.371 1.868 -17.124 -1.593 -3.528 0.952 HAK AEE 50 AEE HAJ HAJ H 0 1 N N N -48.824 -1.596 -17.007 -3.201 -0.074 -2.182 HAJ AEE 51 AEE HAL HAL H 0 1 N N N -50.029 -1.128 -19.111 -0.787 -0.333 -1.791 HAL AEE 52 AEE HAW HAW H 0 1 N N N -53.590 1.763 -18.827 0.653 -4.189 -0.067 HAW AEE 53 AEE HAM HAM H 0 1 N N N -50.722 -0.436 -20.870 1.104 -0.040 -0.112 HAM AEE 54 AEE H2 H2 H 0 1 N N N -55.485 2.076 -23.357 5.489 -4.082 0.704 H2 AEE 55 AEE HAV HAV H 0 1 N N N -50.981 0.314 -23.781 3.455 0.766 0.255 HAV AEE 56 AEE HBE HBE H 0 1 N N N -53.149 -1.251 -24.871 6.251 -0.066 0.125 HBE AEE 57 AEE HAB1 1HAB H 0 0 N N N -51.782 -2.999 -25.054 5.132 1.397 2.559 HAB1 AEE 58 AEE HAB2 2HAB H 0 0 N N N -50.302 -2.029 -24.744 5.731 -0.279 2.541 HAB2 AEE 59 AEE HAB3 3HAB H 0 0 N N N -51.042 -2.042 -26.381 6.853 1.071 2.245 HAB3 AEE 60 AEE HAG HAG H 0 1 N N N -51.064 1.627 -24.582 7.651 1.599 -0.792 HAG AEE 61 AEE HAD HAD H 0 1 N N N -50.920 3.506 -26.211 7.889 3.830 -1.805 HAD AEE 62 AEE HAC HAC H 0 1 N N N -51.810 3.152 -28.508 6.064 5.472 -1.610 HAC AEE 63 AEE HAE HAE H 0 1 N N N -52.808 0.991 -29.166 4.000 4.881 -0.403 HAE AEE 64 AEE HAH HAH H 0 1 N N N -53.001 -0.869 -27.529 3.760 2.648 0.606 HAH AEE 65 # 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 AEE CAQ CAO SING N N 1 AEE CAQ NBG SING N N 2 AEE CAQ HAQ1 SING N N 3 AEE CAQ HAQ2 SING N N 4 AEE CAO NBF SING N N 5 AEE CAO HAO1 SING N N 6 AEE CAO HAO2 SING N N 7 AEE NBF CAN SING N N 8 AEE NBF CAP SING N N 9 AEE CAN CAA SING N N 10 AEE CAN HAN1 SING N N 11 AEE CAN HAN2 SING N N 12 AEE CAA HAA1 SING N N 13 AEE CAA HAA2 SING N N 14 AEE CAA HAA3 SING N N 15 AEE CAP CAR SING N N 16 AEE CAP HAP1 SING N N 17 AEE CAP HAP2 SING N N 18 AEE CAR NBG SING N N 19 AEE CAR HAR1 SING N N 20 AEE CAR HAR2 SING N N 21 AEE NBG CAS SING N N 22 AEE CAS CAX SING N N 23 AEE CAS HAS1 SING N N 24 AEE CAS HAS2 SING N N 25 AEE CAX CAI DOUB Y N 26 AEE CAX CAJ SING Y N 27 AEE CAI CAK SING Y N 28 AEE CAI HAI SING N N 29 AEE CAK CAY DOUB Y N 30 AEE CAK HAK SING N N 31 AEE CAJ CAL DOUB Y N 32 AEE CAJ HAJ SING N N 33 AEE CAL CAY SING Y N 34 AEE CAL HAL SING N N 35 AEE CAY CBA SING Y N 36 AEE CBA NAW SING Y N 37 AEE CBA CAM DOUB Y N 38 AEE NAW C4 SING Y N 39 AEE NAW HAW SING N N 40 AEE CAM C5 SING Y N 41 AEE CAM HAM SING N N 42 AEE C5 C4 DOUB Y N 43 AEE C5 C6 SING Y N 44 AEE C4 N3 SING Y N 45 AEE N3 C2 DOUB Y N 46 AEE C2 N1 SING Y N 47 AEE C2 H2 SING N N 48 AEE N1 C6 DOUB Y N 49 AEE C6 NAV SING N N 50 AEE NAV CBE SING N N 51 AEE NAV HAV SING N N 52 AEE CBE CAB SING N N 53 AEE CBE CAZ SING N N 54 AEE CBE HBE SING N N 55 AEE CAB HAB1 SING N N 56 AEE CAB HAB2 SING N N 57 AEE CAB HAB3 SING N N 58 AEE CAZ CAG DOUB Y N 59 AEE CAZ CAH SING Y N 60 AEE CAG CAD SING Y N 61 AEE CAG HAG SING N N 62 AEE CAD CAC DOUB Y N 63 AEE CAD HAD SING N N 64 AEE CAC CAE SING Y N 65 AEE CAC HAC SING N N 66 AEE CAE CAH DOUB Y N 67 AEE CAE HAE SING N N 68 AEE CAH HAH SING N N 69 # 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 AEE SMILES ACDLabs 10.04 "n2c(NC(c1ccccc1)C)c3cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5" AEE SMILES_CANONICAL CACTVS 3.341 "CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[C@H](C)c5ccccc5)c4c3" AEE SMILES CACTVS 3.341 "CCN1CCN(CC1)Cc2ccc(cc2)c3[nH]c4ncnc(N[CH](C)c5ccccc5)c4c3" AEE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4N[C@H](C)c5ccccc5" AEE SMILES "OpenEye OEToolkits" 1.5.0 "CCN1CCN(CC1)Cc2ccc(cc2)c3cc4c([nH]3)ncnc4NC(C)c5ccccc5" AEE InChI InChI 1.03 "InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1" AEE InChIKey InChI 1.03 OONFNUWBHFSNBT-HXUWFJFHSA-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 AEE "SYSTEMATIC NAME" ACDLabs 10.04 "6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine" AEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[3,2-e]pyrimidin-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 AEE "Create component" 2006-05-25 EBI AEE "Modify aromatic_flag" 2011-06-04 RCSB AEE "Modify descriptor" 2011-06-04 RCSB #