data_24A # _chem_comp.id 24A _chem_comp.name "{[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMINO}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H28 N6 O5 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-02 _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 494.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 24A _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 2BDF _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 24A C0A C0A C 0 1 N N N -2.636 33.572 22.244 8.059 -0.064 -1.089 C0A 24A 1 24A C1A C1A C 0 1 N N N -2.957 34.809 23.072 7.633 0.255 0.346 C1A 24A 2 24A N9A N9A N 0 1 Y N N -4.303 35.336 22.834 6.376 1.007 0.327 N9A 24A 3 24A C4A C4A C 0 1 Y N N -4.435 36.226 21.870 5.113 0.475 0.257 C4A 24A 4 24A N3A N3A N 0 1 Y N N -3.602 36.830 20.981 4.615 -0.756 0.202 N3A 24A 5 24A C2A C2A C 0 1 Y N N -4.122 37.715 20.130 3.314 -0.951 0.147 C2A 24A 6 24A N1A N1A N 0 1 Y N N -5.437 38.019 20.128 2.447 0.045 0.150 N1A 24A 7 24A C6A C6A C 0 1 Y N N -6.355 37.459 20.987 2.852 1.309 0.209 C6A 24A 8 24A C5A C5A C 0 1 Y N N -5.812 36.512 21.902 4.231 1.569 0.268 C5A 24A 9 24A N7A N7A N 0 1 Y N N -6.446 35.807 22.862 4.987 2.691 0.335 N7A 24A 10 24A C8A C8A C 0 1 Y N N -5.478 35.063 23.447 6.246 2.363 0.369 C8A 24A 11 24A N6A N6A N 0 1 N N N -7.658 37.776 20.975 1.934 2.347 0.211 N6A 24A 12 24A CR1 CR1 C 0 1 Y N N -8.343 38.510 20.077 0.574 2.078 0.034 CR1 24A 13 24A CR2 CR2 C 0 1 Y N N -9.732 38.523 20.212 0.173 1.026 -0.779 CR2 24A 14 24A CR3 CR3 C 0 1 Y N N -10.538 39.288 19.354 -1.172 0.760 -0.948 CR3 24A 15 24A CR4 CR4 C 0 1 Y N N -9.960 40.051 18.347 -2.118 1.546 -0.316 CR4 24A 16 24A CR5 CR5 C 0 1 Y N N -8.575 40.038 18.203 -1.722 2.597 0.491 CR5 24A 17 24A CR6 CR6 C 0 1 Y N N -7.776 39.273 19.061 -0.379 2.865 0.668 CR6 24A 18 24A PA PA P 0 1 N N R -10.843 40.917 17.388 -3.884 1.197 -0.545 PA 24A 19 24A OA1 OA1 O 0 1 N N N -12.173 40.355 17.016 -4.119 0.551 -2.001 OA1 24A 20 24A OA2 OA2 O 0 1 N N N -10.088 41.560 16.106 -4.654 2.455 -0.433 OA2 24A 21 24A CAB CAB C 0 1 N N N -11.364 42.193 18.074 -4.443 0.026 0.736 CAB 24A 22 24A PB PB P 0 1 N N N -11.978 43.552 17.638 -6.217 -0.325 0.506 PB 24A 23 24A OB1 OB1 O 0 1 N N N -10.805 44.381 17.157 -6.452 -0.970 -0.950 OB1 24A 24 24A OB2 OB2 O 0 1 N N N -12.934 44.224 18.796 -6.710 -1.359 1.637 OB2 24A 25 24A OB3 OB3 O 0 1 N N N -13.049 43.172 16.455 -6.987 0.934 0.618 OB3 24A 26 24A NS1 NS1 N 0 1 N N N -1.585 41.181 16.566 -0.566 -3.320 -0.079 NS1 24A 27 24A CS1 CS1 C 0 1 N N N -2.652 40.751 17.448 0.565 -4.257 -0.070 CS1 24A 28 24A CS2 CS2 C 0 1 N N N -2.868 39.347 16.884 1.371 -4.072 1.217 CS2 24A 29 24A CS3 CS3 C 0 1 N N N -3.731 38.488 17.817 1.898 -2.637 1.287 CS3 24A 30 24A CS4 CS4 C 0 1 N N N -3.179 38.470 19.251 2.796 -2.364 0.078 CS4 24A 31 24A CS5 CS5 C 0 1 N N N -3.008 39.889 19.791 1.989 -2.550 -1.209 CS5 24A 32 24A CS6 CS6 C 0 1 N N N -2.101 40.715 18.880 1.463 -3.985 -1.278 CS6 24A 33 24A H0A1 1H0A H 0 0 N N N -3.437 32.829 22.370 8.994 -0.623 -1.075 H0A1 24A 34 24A H0A2 2H0A H 0 0 N N N -1.681 33.143 22.581 7.286 -0.661 -1.572 H0A2 24A 35 24A H0A3 3H0A H 0 0 N N N -2.559 33.850 21.183 8.199 0.865 -1.641 H0A3 24A 36 24A H1A1 1H1A H 0 0 N N N -2.243 35.593 22.779 7.493 -0.674 0.899 H1A1 24A 37 24A H1A2 2H1A H 0 0 N N N -2.877 34.540 24.136 8.406 0.853 0.830 H1A2 24A 38 24A H8A H8A H 0 1 N N N -5.619 34.370 24.263 7.068 3.063 0.424 H8A 24A 39 24A H6A H6A H 0 1 N N N -8.196 37.418 21.738 2.236 3.261 0.335 H6A 24A 40 24A HR2 HR2 H 0 1 N N N -10.195 37.934 20.990 0.911 0.412 -1.273 HR2 24A 41 24A HR3 HR3 H 0 1 N N N -11.611 39.283 19.477 -1.485 -0.060 -1.577 HR3 24A 42 24A HR5 HR5 H 0 1 N N N -8.113 40.624 17.422 -2.464 3.209 0.983 HR5 24A 43 24A HR6 HR6 H 0 1 N N N -6.704 39.275 18.932 -0.070 3.686 1.298 HR6 24A 44 24A HA1 HA1 H 0 1 N N N -12.697 40.235 17.799 -3.600 -0.264 -2.032 HA1 24A 45 24A HAB1 1HAB H 0 0 N N N -10.364 42.604 18.278 -3.875 -0.901 0.654 HAB1 24A 46 24A HAB2 2HAB H 0 0 N N N -12.175 41.784 18.694 -4.284 0.463 1.722 HAB2 24A 47 24A HB1 HB1 H 0 1 N N N -10.899 44.555 16.228 -5.933 -1.786 -0.981 HB1 24A 48 24A HB2 HB2 H 0 1 N N N -12.428 44.354 19.589 -7.651 -1.517 1.479 HB2 24A 49 24A HS11 1HS1 H 0 0 N N N -1.226 42.060 16.881 -1.067 -3.477 -0.941 HS11 24A 50 24A HS12 2HS1 H 0 0 N N N -1.940 41.280 15.636 -1.182 -3.601 0.670 HS12 24A 51 24A HS1 HS1 H 0 1 N N N -3.562 41.367 17.490 0.189 -5.280 -0.119 HS1 24A 52 24A HS21 1HS2 H 0 0 N N N -1.886 38.863 16.780 2.210 -4.768 1.224 HS21 24A 53 24A HS22 2HS2 H 0 0 N N N -3.375 39.431 15.911 0.731 -4.266 2.078 HS22 24A 54 24A HS31 1HS3 H 0 0 N N N -3.726 37.456 17.435 2.472 -2.505 2.203 HS31 24A 55 24A HS32 2HS3 H 0 0 N N N -4.750 38.903 17.837 1.059 -1.941 1.280 HS32 24A 56 24A HS4 HS4 H 0 1 N N N -2.193 37.982 19.241 3.635 -3.060 0.085 HS4 24A 57 24A HS51 1HS5 H 0 0 N N N -2.547 39.833 20.788 1.150 -1.854 -1.215 HS51 24A 58 24A HS52 2HS5 H 0 0 N N N -3.995 40.372 19.846 2.629 -2.356 -2.070 HS52 24A 59 24A HS61 1HS6 H 0 0 N N N -2.055 41.744 19.266 2.302 -4.680 -1.272 HS61 24A 60 24A HS62 2HS6 H 0 0 N N N -1.098 40.263 18.867 0.888 -4.117 -2.195 HS62 24A 61 # 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 24A C0A C1A SING N N 1 24A C0A H0A1 SING N N 2 24A C0A H0A2 SING N N 3 24A C0A H0A3 SING N N 4 24A C1A N9A SING N N 5 24A C1A H1A1 SING N N 6 24A C1A H1A2 SING N N 7 24A N9A C4A SING Y N 8 24A N9A C8A SING Y N 9 24A C4A N3A SING Y N 10 24A C4A C5A DOUB Y N 11 24A N3A C2A DOUB Y N 12 24A C2A N1A SING Y N 13 24A C2A CS4 SING N N 14 24A N1A C6A DOUB Y N 15 24A C6A C5A SING Y N 16 24A C6A N6A SING N N 17 24A C5A N7A SING Y N 18 24A N7A C8A DOUB Y N 19 24A C8A H8A SING N N 20 24A N6A CR1 SING N N 21 24A N6A H6A SING N N 22 24A CR1 CR2 SING Y N 23 24A CR1 CR6 DOUB Y N 24 24A CR2 CR3 DOUB Y N 25 24A CR2 HR2 SING N N 26 24A CR3 CR4 SING Y N 27 24A CR3 HR3 SING N N 28 24A CR4 CR5 DOUB Y N 29 24A CR4 PA SING N N 30 24A CR5 CR6 SING Y N 31 24A CR5 HR5 SING N N 32 24A CR6 HR6 SING N N 33 24A PA OA1 SING N N 34 24A PA OA2 DOUB N N 35 24A PA CAB SING N N 36 24A OA1 HA1 SING N N 37 24A CAB PB SING N N 38 24A CAB HAB1 SING N N 39 24A CAB HAB2 SING N N 40 24A PB OB1 SING N N 41 24A PB OB2 SING N N 42 24A PB OB3 DOUB N N 43 24A OB1 HB1 SING N N 44 24A OB2 HB2 SING N N 45 24A NS1 CS1 SING N N 46 24A NS1 HS11 SING N N 47 24A NS1 HS12 SING N N 48 24A CS1 CS2 SING N N 49 24A CS1 CS6 SING N N 50 24A CS1 HS1 SING N N 51 24A CS2 CS3 SING N N 52 24A CS2 HS21 SING N N 53 24A CS2 HS22 SING N N 54 24A CS3 CS4 SING N N 55 24A CS3 HS31 SING N N 56 24A CS3 HS32 SING N N 57 24A CS4 CS5 SING N N 58 24A CS4 HS4 SING N N 59 24A CS5 CS6 SING N N 60 24A CS5 HS51 SING N N 61 24A CS5 HS52 SING N N 62 24A CS6 HS61 SING N N 63 24A CS6 HS62 SING N N 64 # 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 24A SMILES ACDLabs 10.04 "O=P(O)(O)CP(=O)(O)c1ccc(cc1)Nc3nc(nc2c3ncn2CC)C4CCC(N)CC4" 24A SMILES_CANONICAL CACTVS 3.341 "CCn1cnc2c(Nc3ccc(cc3)[P@](O)(=O)C[P](O)(O)=O)nc(nc12)[C@H]4CC[C@H](N)CC4" 24A SMILES CACTVS 3.341 "CCn1cnc2c(Nc3ccc(cc3)[P](O)(=O)C[P](O)(O)=O)nc(nc12)[CH]4CC[CH](N)CC4" 24A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCn1cnc2c1nc(nc2Nc3ccc(cc3)[P@](=O)(CP(=O)(O)O)O)C4CCC(CC4)N" 24A SMILES "OpenEye OEToolkits" 1.5.0 "CCn1cnc2c1nc(nc2Nc3ccc(cc3)P(=O)(CP(=O)(O)O)O)C4CCC(CC4)N" 24A InChI InChI 1.03 "InChI=1S/C20H28N6O5P2/c1-2-26-11-22-17-19(24-18(25-20(17)26)13-3-5-14(21)6-4-13)23-15-7-9-16(10-8-15)32(27,28)12-33(29,30)31/h7-11,13-14H,2-6,12,21H2,1H3,(H,27,28)(H,23,24,25)(H2,29,30,31)/t13-,14-" 24A InChIKey InChI 1.03 FGMSUCIOAMNCKF-HDJSIYSDSA-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 24A "SYSTEMATIC NAME" ACDLabs 10.04 "{[(R)-(4-{[2-(trans-4-aminocyclohexyl)-9-ethyl-9H-purin-6-yl]amino}phenyl)(hydroxy)phosphoryl]methyl}phosphonic acid" 24A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[4-[[2-(4-aminocyclohexyl)-9-ethyl-purin-6-yl]amino]phenyl]-hydroxy-phosphoryl]methylphosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 24A "Create component" 2005-11-02 RCSB 24A "Modify descriptor" 2011-06-04 RCSB #