data_7XO # _chem_comp.id 7XO _chem_comp.name "N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 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 442.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7XO _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 5X26 _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 7XO C4 C1 C 0 1 Y N N -52.515 0.077 -21.777 2.243 -1.193 -0.047 C4 7XO 1 7XO C5 C2 C 0 1 Y N N -53.424 0.737 -22.567 2.150 0.212 0.007 C5 7XO 2 7XO C6 C3 C 0 1 Y N N -54.373 1.528 -21.973 0.882 0.791 0.051 C6 7XO 3 7XO C8 C4 C 0 1 Y N N -52.143 -0.369 -23.838 4.266 -0.298 -0.048 C8 7XO 4 7XO N1 N1 N 0 1 Y N N -54.386 1.636 -20.677 -0.178 0.000 0.039 N1 7XO 5 7XO N2 N2 N 0 1 N N N -53.602 1.166 -18.640 -1.197 -2.103 -0.023 N2 7XO 6 7XO N3 N3 N 0 1 Y N N -52.565 0.210 -20.454 1.131 -1.913 -0.056 N3 7XO 7 7XO CAP C5 C 0 1 N N N -50.333 -0.134 -13.518 -6.152 1.691 0.317 CAP 7XO 8 7XO CAN C6 C 0 1 N N N -50.310 -1.331 -12.592 -7.524 2.315 0.586 CAN 7XO 9 7XO NBE N4 N 0 1 N N N -49.015 -1.971 -12.757 -8.538 1.634 -0.231 NBE 7XO 10 7XO CAC C7 C 0 1 N N N -48.853 -2.978 -11.713 -8.293 1.852 -1.663 CAC 7XO 11 7XO CAO C8 C 0 1 N N N -48.963 -2.607 -14.072 -8.586 0.199 0.082 CAO 7XO 12 7XO CAQ C9 C 0 1 N N N -48.981 -1.534 -15.153 -7.214 -0.425 -0.187 CAQ 7XO 13 7XO NBF N5 N 0 1 N N N -50.082 -0.598 -14.884 -6.200 0.256 0.630 NBF 7XO 14 7XO CAY C10 C 0 1 Y N N -50.944 -0.172 -15.882 -4.943 -0.336 0.465 CAY 7XO 15 7XO CAL C11 C 0 1 Y N N -51.941 0.706 -15.524 -3.845 0.162 1.154 CAL 7XO 16 7XO CAJ C12 C 0 1 Y N N -52.830 1.148 -16.477 -2.604 -0.422 0.992 CAJ 7XO 17 7XO CAK C13 C 0 1 Y N N -50.838 -0.613 -17.189 -4.794 -1.425 -0.383 CAK 7XO 18 7XO CAI C14 C 0 1 Y N N -51.733 -0.168 -18.149 -3.554 -2.013 -0.542 CAI 7XO 19 7XO CAX C15 C 0 1 Y N N -52.724 0.715 -17.780 -2.454 -1.507 0.139 CAX 7XO 20 7XO C2 C16 C 0 1 Y N N -53.504 0.992 -19.929 -0.052 -1.319 -0.013 C2 7XO 21 7XO N7 N6 N 0 1 Y N N -53.174 0.442 -23.833 3.418 0.698 0.004 N7 7XO 22 7XO N9 N7 N 0 1 Y N N -51.751 -0.591 -22.609 3.587 -1.485 -0.086 N9 7XO 23 7XO CBD C17 C 0 1 N N N -50.636 -1.431 -22.235 4.181 -2.823 -0.148 CBD 7XO 24 7XO CAB C18 C 0 1 N N N -49.954 -0.789 -21.042 5.030 -2.946 -1.415 CAB 7XO 25 7XO CAA C19 C 0 1 N N N -51.154 -2.822 -21.913 5.065 -3.046 1.081 CAA 7XO 26 7XO NAV N8 N 0 1 N N N -51.596 -0.886 -24.917 5.641 -0.170 -0.066 NAV 7XO 27 7XO CAW C20 C 0 1 Y N N -51.917 -0.424 -26.111 6.225 1.100 -0.055 CAW 7XO 28 7XO CAG C21 C 0 1 Y N N -52.263 0.901 -26.281 7.475 1.287 0.520 CAG 7XO 29 7XO CAE C22 C 0 1 Y N N -52.592 1.374 -27.541 8.049 2.543 0.529 CAE 7XO 30 7XO CAD C23 C 0 1 Y N N -52.580 0.523 -28.628 7.381 3.614 -0.034 CAD 7XO 31 7XO CAF C24 C 0 1 Y N N -52.241 -0.802 -28.451 6.135 3.432 -0.607 CAF 7XO 32 7XO CAH C25 C 0 1 Y N N -51.907 -1.274 -27.196 5.558 2.178 -0.625 CAH 7XO 33 7XO H1 H1 H 0 1 N N N -55.100 2.055 -22.573 0.768 1.864 0.093 H1 7XO 34 7XO H2 H2 H 0 1 N N N -54.391 1.671 -18.290 -1.127 -3.063 -0.142 H2 7XO 35 7XO H3 H3 H 0 1 N N N -49.552 0.581 -13.220 -5.891 1.825 -0.733 H3 7XO 36 7XO H4 H4 H 0 1 N N N -51.317 0.355 -13.467 -5.403 2.175 0.943 H4 7XO 37 7XO H5 H5 H 0 1 N N N -50.440 -1.005 -11.550 -7.773 2.204 1.641 H5 7XO 38 7XO H6 H6 H 0 1 N N N -51.115 -2.032 -12.860 -7.498 3.373 0.327 H6 7XO 39 7XO H8 H8 H 0 1 N N N -48.893 -2.494 -10.726 -7.311 1.461 -1.928 H8 7XO 40 7XO H9 H9 H 0 1 N N N -49.662 -3.720 -11.790 -9.058 1.338 -2.245 H9 7XO 41 7XO H10 H10 H 0 1 N N N -47.882 -3.480 -11.836 -8.329 2.920 -1.880 H10 7XO 42 7XO H11 H11 H 0 1 N N N -49.834 -3.267 -14.195 -8.847 0.064 1.131 H11 7XO 43 7XO H12 H12 H 0 1 N N N -48.040 -3.199 -14.157 -9.335 -0.285 -0.545 H12 7XO 44 7XO H13 H13 H 0 1 N N N -49.129 -2.004 -16.136 -7.239 -1.484 0.072 H13 7XO 45 7XO H14 H14 H 0 1 N N N -48.025 -0.990 -15.147 -6.965 -0.315 -1.242 H14 7XO 46 7XO H15 H15 H 0 1 N N N -52.025 1.046 -14.502 -3.961 1.007 1.817 H15 7XO 47 7XO H16 H16 H 0 1 N N N -53.614 1.838 -16.202 -1.751 -0.034 1.527 H16 7XO 48 7XO H17 H17 H 0 1 N N N -50.056 -1.306 -17.462 -5.648 -1.813 -0.919 H17 7XO 49 7XO H18 H18 H 0 1 N N N -51.655 -0.508 -19.171 -3.438 -2.857 -1.206 H18 7XO 50 7XO H19 H19 H 0 1 N N N -49.919 -1.498 -23.066 3.389 -3.572 -0.166 H19 7XO 51 7XO H20 H20 H 0 1 N N N -49.098 -1.407 -20.732 5.821 -2.197 -1.396 H20 7XO 52 7XO H21 H21 H 0 1 N N N -49.600 0.215 -21.319 5.472 -3.941 -1.461 H21 7XO 53 7XO H22 H22 H 0 1 N N N -50.669 -0.710 -20.210 4.400 -2.787 -2.291 H22 7XO 54 7XO H23 H23 H 0 1 N N N -50.312 -3.470 -21.627 4.461 -2.958 1.984 H23 7XO 55 7XO H24 H24 H 0 1 N N N -51.871 -2.763 -21.081 5.507 -4.041 1.035 H24 7XO 56 7XO H25 H25 H 0 1 N N N -51.655 -3.241 -22.798 5.857 -2.297 1.100 H25 7XO 57 7XO H26 H26 H 0 1 N N N -50.935 -1.631 -24.832 6.202 -0.961 -0.086 H26 7XO 58 7XO H27 H27 H 0 1 N N N -52.277 1.569 -25.432 7.998 0.451 0.961 H27 7XO 59 7XO H28 H28 H 0 1 N N N -52.859 2.412 -27.673 9.022 2.689 0.976 H28 7XO 60 7XO H29 H29 H 0 1 N N N -52.834 0.892 -29.610 7.830 4.596 -0.022 H29 7XO 61 7XO H30 H30 H 0 1 N N N -52.237 -1.474 -29.297 5.616 4.271 -1.046 H30 7XO 62 7XO H31 H31 H 0 1 N N N -51.637 -2.312 -27.065 4.586 2.036 -1.073 H31 7XO 63 # 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 7XO CAD CAF DOUB Y N 1 7XO CAD CAE SING Y N 2 7XO CAF CAH SING Y N 3 7XO CAE CAG DOUB Y N 4 7XO CAH CAW DOUB Y N 5 7XO CAG CAW SING Y N 6 7XO CAW NAV SING N N 7 7XO NAV C8 SING N N 8 7XO C8 N7 DOUB Y N 9 7XO C8 N9 SING Y N 10 7XO N7 C5 SING Y N 11 7XO N9 CBD SING N N 12 7XO N9 C4 SING Y N 13 7XO C5 C6 DOUB Y N 14 7XO C5 C4 SING Y N 15 7XO CBD CAA SING N N 16 7XO CBD CAB SING N N 17 7XO C6 N1 SING Y N 18 7XO C4 N3 DOUB Y N 19 7XO N1 C2 DOUB Y N 20 7XO N3 C2 SING Y N 21 7XO C2 N2 SING N N 22 7XO N2 CAX SING N N 23 7XO CAI CAX DOUB Y N 24 7XO CAI CAK SING Y N 25 7XO CAX CAJ SING Y N 26 7XO CAK CAY DOUB Y N 27 7XO CAJ CAL DOUB Y N 28 7XO CAY CAL SING Y N 29 7XO CAY NBF SING N N 30 7XO CAQ NBF SING N N 31 7XO CAQ CAO SING N N 32 7XO NBF CAP SING N N 33 7XO CAO NBE SING N N 34 7XO CAP CAN SING N N 35 7XO NBE CAN SING N N 36 7XO NBE CAC SING N N 37 7XO C6 H1 SING N N 38 7XO N2 H2 SING N N 39 7XO CAP H3 SING N N 40 7XO CAP H4 SING N N 41 7XO CAN H5 SING N N 42 7XO CAN H6 SING N N 43 7XO CAC H8 SING N N 44 7XO CAC H9 SING N N 45 7XO CAC H10 SING N N 46 7XO CAO H11 SING N N 47 7XO CAO H12 SING N N 48 7XO CAQ H13 SING N N 49 7XO CAQ H14 SING N N 50 7XO CAL H15 SING N N 51 7XO CAJ H16 SING N N 52 7XO CAK H17 SING N N 53 7XO CAI H18 SING N N 54 7XO CBD H19 SING N N 55 7XO CAB H20 SING N N 56 7XO CAB H21 SING N N 57 7XO CAB H22 SING N N 58 7XO CAA H23 SING N N 59 7XO CAA H24 SING N N 60 7XO CAA H25 SING N N 61 7XO NAV H26 SING N N 62 7XO CAG H27 SING N N 63 7XO CAE H28 SING N N 64 7XO CAD H29 SING N N 65 7XO CAF H30 SING N N 66 7XO CAH H31 SING N N 67 # 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 7XO InChI InChI 1.03 "InChI=1S/C25H30N8/c1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,29)(H,26,27,30)" 7XO InChIKey InChI 1.03 BJQHKZQCLPRNHN-UHFFFAOYSA-N 7XO SMILES_CANONICAL CACTVS 3.385 "CC(C)n1c(Nc2ccccc2)nc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc13" 7XO SMILES CACTVS 3.385 "CC(C)n1c(Nc2ccccc2)nc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc13" 7XO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)nc1Nc5ccccc5" 7XO SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)nc1Nc5ccccc5" # 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 7XO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-9-propan-2-yl-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 7XO "Create component" 2017-02-06 PDBJ 7XO "Initial release" 2018-02-07 RCSB #