data_7XR # _chem_comp.id 7XR _chem_comp.name "9-cyclopentyl-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 "C27 H32 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 468.597 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7XR _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 5X27 _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 7XR C4 C1 C 0 1 Y N N -52.495 -0.193 -21.720 2.007 -0.837 0.023 C4 7XR 1 7XR C5 C2 C 0 1 Y N N -53.326 0.476 -22.579 1.895 0.567 -0.012 C5 7XR 2 7XR C6 C3 C 0 1 Y N N -54.249 1.352 -22.077 0.619 1.129 -0.060 C6 7XR 3 7XR C8 C4 C 0 1 Y N N -52.067 -0.766 -23.735 4.017 0.085 0.058 C8 7XR 4 7XR N1 N1 N 0 1 Y N N -54.313 1.524 -20.790 -0.430 0.324 -0.070 N1 7XR 5 7XR N2 N2 N 0 1 N N N -53.651 1.115 -18.696 -1.420 -1.794 -0.050 N2 7XR 6 7XR N3 N3 N 0 1 Y N N -52.599 0.009 -20.410 0.904 -1.573 0.009 N3 7XR 7 7XR CAR C5 C 0 1 N N N -49.088 -1.295 -14.970 -7.403 -0.254 -0.992 CAR 7XR 8 7XR CAP C6 C 0 1 N N N -49.038 -2.420 -13.955 -8.755 0.459 -1.063 CAP 7XR 9 7XR NBG N4 N 0 1 N N N -49.223 -1.859 -12.621 -9.285 0.635 0.297 NBG 7XR 10 7XR CAA C7 C 0 1 N N N -49.035 -2.917 -11.632 -10.619 1.249 0.267 CAA 7XR 11 7XR CAQ C8 C 0 1 N N N -50.581 -1.351 -12.503 -8.359 1.426 1.121 CAQ 7XR 12 7XR CAS C9 C 0 1 N N N -50.709 -0.137 -13.396 -7.007 0.713 1.191 CAS 7XR 13 7XR NBH N5 N 0 1 N N N -50.304 -0.510 -14.747 -6.477 0.537 -0.168 NBH 7XR 14 7XR CBA C10 C 0 1 Y N N -51.119 -0.123 -15.790 -5.206 -0.048 -0.140 CBA 7XR 15 7XR CAJ C11 C 0 1 Y N N -52.167 0.712 -15.488 -4.184 0.548 0.587 CAJ 7XR 16 7XR CAH C12 C 0 1 Y N N -53.011 1.122 -16.492 -2.930 -0.030 0.616 CAH 7XR 17 7XR CAI C13 C 0 1 Y N N -50.909 -0.554 -17.087 -4.969 -1.227 -0.833 CAI 7XR 18 7XR CAG C14 C 0 1 Y N N -51.762 -0.139 -18.096 -3.716 -1.807 -0.801 CAG 7XR 19 7XR CAZ C15 C 0 1 Y N N -52.810 0.697 -17.785 -2.691 -1.206 -0.082 CAZ 7XR 20 7XR C2 C16 C 0 1 Y N N -53.508 0.871 -19.969 -0.286 -0.994 -0.036 C2 7XR 21 7XR N7 N6 N 0 1 Y N N -53.041 0.108 -23.812 3.156 1.070 0.012 N7 7XR 22 7XR N9 N7 N 0 1 Y N N -51.740 -0.956 -22.479 3.354 -1.112 0.062 N9 7XR 23 7XR CBF C17 C 0 1 N N N -50.688 -1.838 -22.006 3.966 -2.442 0.108 CBF 7XR 24 7XR CAN C18 C 0 1 N N N -51.234 -2.835 -21.009 4.864 -2.568 1.357 CAN 7XR 25 7XR CAL C19 C 0 1 N N N -50.075 -3.107 -20.056 6.069 -3.412 0.874 CAL 7XR 26 7XR CAM C20 C 0 1 N N N -49.008 -2.074 -20.393 6.302 -2.885 -0.564 CAM 7XR 27 7XR CAO C21 C 0 1 N N N -49.766 -1.007 -21.146 4.881 -2.644 -1.113 CAO 7XR 28 7XR NAX N8 N 0 1 N N N -51.544 -1.338 -24.795 5.390 0.232 0.098 NAX 7XR 29 7XR CAY C22 C 0 1 Y N N -51.927 -0.873 -25.971 5.960 1.503 -0.021 CAY 7XR 30 7XR CAE C23 C 0 1 Y N N -52.128 0.482 -26.124 7.147 1.797 0.639 CAE 7XR 31 7XR CAC C24 C 0 1 Y N N -52.531 0.998 -27.342 7.708 3.053 0.520 CAC 7XR 32 7XR CAB C25 C 0 1 Y N N -52.739 0.150 -28.409 7.090 4.017 -0.255 CAB 7XR 33 7XR CAD C26 C 0 1 Y N N -52.545 -1.208 -28.252 5.909 3.728 -0.913 CAD 7XR 34 7XR CAF C27 C 0 1 Y N N -52.137 -1.723 -27.035 5.345 2.472 -0.803 CAF 7XR 35 7XR H1 H1 H 0 1 N N N -54.912 1.891 -22.738 0.491 2.201 -0.088 H1 7XR 36 7XR H2 H2 H 0 1 N N N -54.444 1.649 -18.401 -1.333 -2.760 -0.036 H2 7XR 37 7XR H3 H3 H 0 1 N N N -49.101 -1.715 -15.987 -7.534 -1.240 -0.547 H3 7XR 38 7XR H4 H4 H 0 1 N N N -48.205 -0.650 -14.851 -6.995 -0.360 -1.997 H4 7XR 39 7XR H5 H5 H 0 1 N N N -49.839 -3.144 -14.166 -8.628 1.434 -1.533 H5 7XR 40 7XR H6 H6 H 0 1 N N N -48.063 -2.926 -14.011 -9.452 -0.140 -1.649 H6 7XR 41 7XR H8 H8 H 0 1 N N N -49.172 -2.504 -10.622 -11.301 0.609 -0.294 H8 7XR 42 7XR H9 H9 H 0 1 N N N -49.772 -3.715 -11.805 -10.987 1.368 1.286 H9 7XR 43 7XR H10 H10 H 0 1 N N N -48.019 -3.329 -11.724 -10.559 2.225 -0.214 H10 7XR 44 7XR H11 H11 H 0 1 N N N -50.784 -1.069 -11.459 -8.228 2.412 0.675 H11 7XR 45 7XR H12 H12 H 0 1 N N N -51.297 -2.124 -12.820 -8.768 1.532 2.126 H12 7XR 46 7XR H13 H13 H 0 1 N N N -50.059 0.668 -13.023 -6.310 1.312 1.778 H13 7XR 47 7XR H14 H14 H 0 1 N N N -51.753 0.209 -13.404 -7.134 -0.262 1.662 H14 7XR 48 7XR H15 H15 H 0 1 N N N -52.326 1.043 -14.472 -4.370 1.463 1.130 H15 7XR 49 7XR H16 H16 H 0 1 N N N -53.836 1.781 -16.265 -2.135 0.434 1.181 H16 7XR 50 7XR H17 H17 H 0 1 N N N -50.083 -1.212 -17.312 -5.764 -1.691 -1.398 H17 7XR 51 7XR H18 H18 H 0 1 N N N -51.607 -0.467 -19.113 -3.530 -2.722 -1.344 H18 7XR 52 7XR H19 H19 H 0 1 N N N -50.147 -2.334 -22.826 3.192 -3.209 0.125 H19 7XR 53 7XR H20 H20 H 0 1 N N N -52.091 -2.410 -20.466 5.195 -1.584 1.689 H20 7XR 54 7XR H21 H21 H 0 1 N N N -51.544 -3.760 -21.516 4.333 -3.084 2.157 H21 7XR 55 7XR H22 H22 H 0 1 N N N -50.403 -2.992 -19.012 6.944 -3.229 1.499 H22 7XR 56 7XR H23 H23 H 0 1 N N N -49.685 -4.124 -20.208 5.819 -4.473 0.864 H23 7XR 57 7XR H24 H24 H 0 1 N N N -48.221 -2.514 -21.023 6.866 -1.953 -0.541 H24 7XR 58 7XR H25 H25 H 0 1 N N N -48.558 -1.663 -19.478 6.824 -3.631 -1.163 H25 7XR 59 7XR H26 H26 H 0 1 N N N -49.091 -0.392 -21.759 4.551 -3.509 -1.688 H26 7XR 60 7XR H27 H27 H 0 1 N N N -50.332 -0.358 -20.461 4.869 -1.752 -1.739 H27 7XR 61 7XR H28 H28 H 0 1 N N N -50.888 -2.089 -24.716 5.958 -0.547 0.207 H28 7XR 62 7XR H29 H29 H 0 1 N N N -51.970 1.145 -25.287 7.629 1.044 1.245 H29 7XR 63 7XR H30 H30 H 0 1 N N N -52.682 2.061 -27.457 8.630 3.283 1.033 H30 7XR 64 7XR H31 H31 H 0 1 N N N -53.052 0.546 -29.364 7.529 5.001 -0.343 H31 7XR 65 7XR H32 H32 H 0 1 N N N -52.713 -1.873 -29.086 5.429 4.483 -1.517 H32 7XR 66 7XR H33 H33 H 0 1 N N N -51.984 -2.786 -26.919 4.423 2.246 -1.317 H33 7XR 67 # 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 7XR CAB CAD DOUB Y N 1 7XR CAB CAC SING Y N 2 7XR CAD CAF SING Y N 3 7XR CAC CAE DOUB Y N 4 7XR CAF CAY DOUB Y N 5 7XR CAE CAY SING Y N 6 7XR CAY NAX SING N N 7 7XR NAX C8 SING N N 8 7XR N7 C8 DOUB Y N 9 7XR N7 C5 SING Y N 10 7XR C8 N9 SING Y N 11 7XR C5 C6 DOUB Y N 12 7XR C5 C4 SING Y N 13 7XR N9 CBF SING N N 14 7XR N9 C4 SING Y N 15 7XR C6 N1 SING Y N 16 7XR CBF CAO SING N N 17 7XR CBF CAN SING N N 18 7XR C4 N3 DOUB Y N 19 7XR CAO CAM SING N N 20 7XR CAN CAL SING N N 21 7XR N1 C2 DOUB Y N 22 7XR N3 C2 SING Y N 23 7XR CAM CAL SING N N 24 7XR C2 N2 SING N N 25 7XR N2 CAZ SING N N 26 7XR CAG CAZ DOUB Y N 27 7XR CAG CAI SING Y N 28 7XR CAZ CAH SING Y N 29 7XR CAI CBA DOUB Y N 30 7XR CAH CAJ DOUB Y N 31 7XR CBA CAJ SING Y N 32 7XR CBA NBH SING N N 33 7XR CAR NBH SING N N 34 7XR CAR CAP SING N N 35 7XR NBH CAS SING N N 36 7XR CAP NBG SING N N 37 7XR CAS CAQ SING N N 38 7XR NBG CAQ SING N N 39 7XR NBG CAA SING N N 40 7XR C6 H1 SING N N 41 7XR N2 H2 SING N N 42 7XR CAR H3 SING N N 43 7XR CAR H4 SING N N 44 7XR CAP H5 SING N N 45 7XR CAP H6 SING N N 46 7XR CAA H8 SING N N 47 7XR CAA H9 SING N N 48 7XR CAA H10 SING N N 49 7XR CAQ H11 SING N N 50 7XR CAQ H12 SING N N 51 7XR CAS H13 SING N N 52 7XR CAS H14 SING N N 53 7XR CAJ H15 SING N N 54 7XR CAH H16 SING N N 55 7XR CAI H17 SING N N 56 7XR CAG H18 SING N N 57 7XR CBF H19 SING N N 58 7XR CAN H20 SING N N 59 7XR CAN H21 SING N N 60 7XR CAL H22 SING N N 61 7XR CAL H23 SING N N 62 7XR CAM H24 SING N N 63 7XR CAM H25 SING N N 64 7XR CAO H26 SING N N 65 7XR CAO H27 SING N N 66 7XR NAX H28 SING N N 67 7XR CAE H29 SING N N 68 7XR CAC H30 SING N N 69 7XR CAB H31 SING N N 70 7XR CAD H32 SING N N 71 7XR CAF H33 SING N N 72 # 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 7XR InChI InChI 1.03 "InChI=1S/C27H32N8/c1-33-15-17-34(18-16-33)22-13-11-21(12-14-22)29-26-28-19-24-25(32-26)35(23-9-5-6-10-23)27(31-24)30-20-7-3-2-4-8-20/h2-4,7-8,11-14,19,23H,5-6,9-10,15-18H2,1H3,(H,30,31)(H,28,29,32)" 7XR InChIKey InChI 1.03 QPOURHROVVCOHC-UHFFFAOYSA-N 7XR SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCC6)c4n3)cc2" 7XR SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCC6)c4n3)cc2" 7XR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)Nc5ccccc5)C6CCCC6" 7XR SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(cc2)Nc3ncc4c(n3)n(c(n4)Nc5ccccc5)C6CCCC6" # 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 7XR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "9-cyclopentyl-~{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 7XR "Create component" 2017-02-06 PDBJ 7XR "Initial release" 2018-02-07 RCSB #