data_7XU # _chem_comp.id 7XU _chem_comp.name "9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H34 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-06 _chem_comp.pdbx_modified_date 2018-02-02 _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 482.623 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7XU _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 5X28 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7XU C4 C1 C 0 1 Y N N -52.661 0.144 -21.893 1.807 -0.669 -0.008 C4 7XU 1 7XU C5 C2 C 0 1 Y N N -53.614 0.789 -22.647 1.597 0.724 0.021 C5 7XU 2 7XU C6 C3 C 0 1 Y N N -54.585 1.515 -22.009 0.285 1.195 0.050 C6 7XU 3 7XU C8 C4 C 0 1 Y N N -52.303 -0.209 -23.971 3.749 0.392 -0.020 C8 7XU 4 7XU N1 N1 N 0 1 Y N N -54.572 1.571 -20.707 -0.706 0.319 0.051 N1 7XU 5 7XU N2 N2 N 0 1 N N N -53.737 1.065 -18.690 -1.545 -1.863 0.024 N2 7XU 6 7XU N3 N3 N 0 1 Y N N -52.689 0.228 -20.565 0.759 -1.480 -0.007 N3 7XU 7 7XU CAS C5 C 0 1 N N N -49.191 -1.644 -15.092 -7.681 -0.698 -0.185 CAS 7XU 8 7XU CAQ C6 C 0 1 N N N -49.439 -2.567 -13.908 -9.100 -0.186 0.069 CAQ 7XU 9 7XU NBH N4 N 0 1 N N N -49.394 -1.818 -12.649 -9.171 1.242 -0.270 NBH 7XU 10 7XU CAA C7 C 0 1 N N N -49.705 -2.731 -11.549 -8.940 1.455 -1.705 CAA 7XU 11 7XU CAR C8 C 0 1 N N N -50.395 -0.754 -12.621 -8.221 2.020 0.537 CAR 7XU 12 7XU CAT C9 C 0 1 N N N -50.050 0.249 -13.699 -6.801 1.508 0.283 CAT 7XU 13 7XU NBI N5 N 0 1 N N N -50.074 -0.485 -14.955 -6.730 0.080 0.622 NBI 7XU 14 7XU CBB C10 C 0 1 Y N N -50.981 -0.116 -15.940 -5.427 -0.407 0.471 CBB 7XU 15 7XU CAJ C11 C 0 1 Y N N -51.974 0.777 -15.602 -4.378 0.193 1.153 CAJ 7XU 16 7XU CAH C12 C 0 1 Y N N -52.894 1.163 -16.551 -3.092 -0.288 1.005 CAH 7XU 17 7XU CAI C13 C 0 1 Y N N -50.913 -0.624 -17.226 -5.185 -1.495 -0.357 CAI 7XU 18 7XU CAG C14 C 0 1 Y N N -51.840 -0.232 -18.182 -3.899 -1.979 -0.502 CAG 7XU 19 7XU CBA C15 C 0 1 Y N N -52.827 0.663 -17.834 -2.848 -1.372 0.172 CBA 7XU 20 7XU C2 C16 C 0 1 Y N N -53.647 0.945 -19.991 -0.470 -0.986 0.023 C2 7XU 21 7XU N7 N6 N 0 1 Y N N -53.373 0.552 -23.928 2.820 1.315 0.012 N7 7XU 22 7XU N9 N7 N 0 1 Y N N -51.886 -0.462 -22.760 3.171 -0.849 -0.038 N9 7XU 23 7XU CBG C17 C 0 1 N N N -50.708 -1.259 -22.476 3.875 -2.133 -0.074 CBG 7XU 24 7XU CAO C18 C 0 1 N N N -51.029 -2.735 -22.431 4.770 -2.259 1.161 CAO 7XU 25 7XU CAM C19 C 0 1 N N N -49.724 -3.496 -22.253 5.505 -3.599 1.123 CAM 7XU 26 7XU CAL C20 C 0 1 N N N -49.013 -3.049 -20.980 6.366 -3.674 -0.140 CAL 7XU 27 7XU CAN C21 C 0 1 N N N -48.803 -1.546 -20.962 5.472 -3.548 -1.375 CAN 7XU 28 7XU CAP C22 C 0 1 N N N -50.123 -0.836 -21.146 4.736 -2.207 -1.337 CAP 7XU 29 7XU NAY N8 N 0 1 N N N -51.725 -0.682 -25.050 5.108 0.634 -0.037 NAY 7XU 30 7XU CAZ C23 C 0 1 Y N N -52.046 -0.244 -26.249 5.583 1.949 -0.048 CAZ 7XU 31 7XU CAE C24 C 0 1 Y N N -52.214 1.103 -26.478 6.812 2.250 0.527 CAE 7XU 32 7XU CAC C25 C 0 1 Y N N -52.542 1.554 -27.744 7.279 3.549 0.515 CAC 7XU 33 7XU CAB C26 C 0 1 Y N N -52.703 0.655 -28.779 6.525 4.551 -0.069 CAB 7XU 34 7XU CAD C27 C 0 1 Y N N -52.537 -0.695 -28.542 5.301 4.255 -0.642 CAD 7XU 35 7XU CAF C28 C 0 1 Y N N -52.205 -1.144 -27.279 4.831 2.956 -0.638 CAF 7XU 36 7XU H1 H1 H 0 1 N N N -55.347 2.031 -22.574 0.081 2.256 0.073 H1 7XU 37 7XU H2 H2 H 0 1 N N N -54.561 1.495 -18.321 -1.394 -2.816 -0.077 H2 7XU 38 7XU H3 H3 H 0 1 N N N -49.413 -2.173 -16.031 -7.618 -1.750 0.093 H3 7XU 39 7XU H4 H4 H 0 1 N N N -48.141 -1.315 -15.095 -7.437 -0.586 -1.242 H4 7XU 40 7XU H5 H5 H 0 1 N N N -50.429 -3.034 -14.015 -9.804 -0.742 -0.551 H5 7XU 41 7XU H6 H6 H 0 1 N N N -48.665 -3.349 -13.891 -9.354 -0.323 1.120 H6 7XU 42 7XU H8 H8 H 0 1 N N N -49.675 -2.182 -10.596 -9.698 0.922 -2.278 H8 7XU 43 7XU H9 H9 H 0 1 N N N -50.710 -3.154 -11.697 -8.998 2.520 -1.929 H9 7XU 44 7XU H10 H10 H 0 1 N N N -48.964 -3.544 -11.527 -7.952 1.081 -1.973 H10 7XU 45 7XU H11 H11 H 0 1 N N N -50.387 -0.261 -11.638 -8.283 3.072 0.259 H11 7XU 46 7XU H12 H12 H 0 1 N N N -51.393 -1.176 -12.811 -8.465 1.908 1.594 H12 7XU 47 7XU H13 H13 H 0 1 N N N -49.050 0.671 -13.522 -6.548 1.645 -0.768 H13 7XU 48 7XU H14 H14 H 0 1 N N N -50.792 1.061 -13.717 -6.098 2.065 0.902 H14 7XU 49 7XU H15 H15 H 0 1 N N N -52.031 1.172 -14.598 -4.567 1.037 1.801 H15 7XU 50 7XU H16 H16 H 0 1 N N N -53.674 1.863 -16.288 -2.276 0.180 1.535 H16 7XU 51 7XU H17 H17 H 0 1 N N N -50.136 -1.328 -17.486 -6.001 -1.963 -0.888 H17 7XU 52 7XU H18 H18 H 0 1 N N N -51.788 -0.624 -19.187 -3.710 -2.823 -1.150 H18 7XU 53 7XU H19 H19 H 0 1 N N N -49.955 -1.088 -23.259 3.149 -2.945 -0.081 H19 7XU 54 7XU H20 H20 H 0 1 N N N -51.701 -2.945 -21.586 5.496 -1.446 1.168 H20 7XU 55 7XU H21 H21 H 0 1 N N N -51.514 -3.040 -23.370 4.156 -2.206 2.060 H21 7XU 56 7XU H22 H22 H 0 1 N N N -49.939 -4.573 -22.188 6.143 -3.689 2.003 H22 7XU 57 7XU H23 H23 H 0 1 N N N -49.072 -3.304 -23.118 4.779 -4.412 1.116 H23 7XU 58 7XU H24 H24 H 0 1 N N N -49.622 -3.336 -20.110 7.092 -2.861 -0.133 H24 7XU 59 7XU H25 H25 H 0 1 N N N -48.034 -3.548 -20.923 6.890 -4.629 -0.167 H25 7XU 60 7XU H26 H26 H 0 1 N N N -48.121 -1.264 -21.778 6.085 -3.601 -2.274 H26 7XU 61 7XU H27 H27 H 0 1 N N N -48.363 -1.252 -19.998 4.745 -4.361 -1.382 H27 7XU 62 7XU H28 H28 H 0 1 N N N -49.964 0.252 -21.139 4.099 -2.117 -2.217 H28 7XU 63 7XU H29 H29 H 0 1 N N N -50.810 -1.112 -20.333 5.462 -1.394 -1.330 H29 7XU 64 7XU H30 H30 H 0 1 N N N -51.025 -1.391 -24.959 5.733 -0.108 -0.042 H30 7XU 65 7XU H31 H31 H 0 1 N N N -52.090 1.808 -25.669 7.400 1.468 0.984 H31 7XU 66 7XU H32 H32 H 0 1 N N N -52.672 2.611 -27.923 8.233 3.784 0.962 H32 7XU 67 7XU H33 H33 H 0 1 N N N -52.957 1.006 -29.768 6.890 5.567 -0.074 H33 7XU 68 7XU H34 H34 H 0 1 N N N -52.667 -1.403 -29.347 4.715 5.040 -1.097 H34 7XU 69 7XU H35 H35 H 0 1 N N N -52.070 -2.200 -27.099 3.876 2.726 -1.087 H35 7XU 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 7XU CAB CAD DOUB Y N 1 7XU CAB CAC SING Y N 2 7XU CAD CAF SING Y N 3 7XU CAC CAE DOUB Y N 4 7XU CAF CAZ DOUB Y N 5 7XU CAE CAZ SING Y N 6 7XU CAZ NAY SING N N 7 7XU NAY C8 SING N N 8 7XU C8 N7 DOUB Y N 9 7XU C8 N9 SING Y N 10 7XU N7 C5 SING Y N 11 7XU N9 CBG SING N N 12 7XU N9 C4 SING Y N 13 7XU C5 C6 DOUB Y N 14 7XU C5 C4 SING Y N 15 7XU CBG CAO SING N N 16 7XU CBG CAP SING N N 17 7XU CAO CAM SING N N 18 7XU CAM CAL SING N N 19 7XU C6 N1 SING Y N 20 7XU C4 N3 DOUB Y N 21 7XU CAP CAN SING N N 22 7XU CAL CAN SING N N 23 7XU N1 C2 DOUB Y N 24 7XU N3 C2 SING Y N 25 7XU C2 N2 SING N N 26 7XU N2 CBA SING N N 27 7XU CAG CBA DOUB Y N 28 7XU CAG CAI SING Y N 29 7XU CBA CAH SING Y N 30 7XU CAI CBB DOUB Y N 31 7XU CAH CAJ DOUB Y N 32 7XU CBB CAJ SING Y N 33 7XU CBB NBI SING N N 34 7XU CAS NBI SING N N 35 7XU CAS CAQ SING N N 36 7XU NBI CAT SING N N 37 7XU CAQ NBH SING N N 38 7XU CAT CAR SING N N 39 7XU NBH CAR SING N N 40 7XU NBH CAA SING N N 41 7XU C6 H1 SING N N 42 7XU N2 H2 SING N N 43 7XU CAS H3 SING N N 44 7XU CAS H4 SING N N 45 7XU CAQ H5 SING N N 46 7XU CAQ H6 SING N N 47 7XU CAA H8 SING N N 48 7XU CAA H9 SING N N 49 7XU CAA H10 SING N N 50 7XU CAR H11 SING N N 51 7XU CAR H12 SING N N 52 7XU CAT H13 SING N N 53 7XU CAT H14 SING N N 54 7XU CAJ H15 SING N N 55 7XU CAH H16 SING N N 56 7XU CAI H17 SING N N 57 7XU CAG H18 SING N N 58 7XU CBG H19 SING N N 59 7XU CAO H20 SING N N 60 7XU CAO H21 SING N N 61 7XU CAM H22 SING N N 62 7XU CAM H23 SING N N 63 7XU CAL H24 SING N N 64 7XU CAL H25 SING N N 65 7XU CAN H26 SING N N 66 7XU CAN H27 SING N N 67 7XU CAP H28 SING N N 68 7XU CAP H29 SING N N 69 7XU NAY H30 SING N N 70 7XU CAE H31 SING N N 71 7XU CAC H32 SING N N 72 7XU CAB H33 SING N N 73 7XU CAD H34 SING N N 74 7XU CAF H35 SING N N 75 # 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 7XU InChI InChI 1.03 "InChI=1S/C28H34N8/c1-34-16-18-35(19-17-34)23-14-12-22(13-15-23)30-27-29-20-25-26(33-27)36(24-10-6-3-7-11-24)28(32-25)31-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,20,24H,3,6-7,10-11,16-19H2,1H3,(H,31,32)(H,29,30,33)" 7XU InChIKey InChI 1.03 AHHAKQCKRCKTEH-UHFFFAOYSA-N 7XU SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2" 7XU SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2" 7XU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)Nc5ccccc5)C6CCCCC6" 7XU SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)Nc5ccccc5)C6CCCCC6" # 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 7XU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "9-cyclohexyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-purine-2,8-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 7XU "Create component" 2017-02-06 PDBJ 7XU "Initial release" 2018-02-07 RCSB #