data_CJM # _chem_comp.id CJM _chem_comp.name "2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H26 F2 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-26 _chem_comp.pdbx_modified_date 2017-12-22 _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 456.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJM _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 6B3E _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 CJM C1 C1 C 0 1 N N N -0.033 14.517 -6.849 -4.863 -3.799 -0.915 C1 CJM 1 CJM C2 C2 C 0 1 N N N 0.891 15.161 -7.803 -4.140 -3.923 0.428 C2 CJM 2 CJM C7 C3 C 0 1 Y N N 0.315 17.603 -7.823 -2.477 -2.016 0.470 C7 CJM 3 CJM C9 C4 C 0 1 Y N N 0.735 19.268 -6.420 -2.546 0.259 0.827 C9 CJM 4 CJM C11 C5 C 0 1 Y N N -0.409 19.778 -8.356 -0.475 -0.671 0.387 C11 CJM 5 CJM C13 C6 C 0 1 N N N -1.358 21.998 -8.627 1.526 0.772 0.415 C13 CJM 6 CJM C14 C7 C 0 1 Y N N -0.205 22.882 -8.781 2.983 0.686 0.038 C14 CJM 7 CJM C16 C8 C 0 1 Y N N 1.405 24.217 -8.170 5.122 0.325 0.172 C16 CJM 8 CJM N18 N1 N 0 1 Y N N 0.451 23.136 -9.893 3.496 1.030 -1.174 N18 CJM 9 CJM C19 C9 C 0 1 Y N N 2.494 24.577 -10.266 5.899 0.968 -2.026 C19 CJM 10 CJM C20 C10 C 0 1 Y N N 3.428 25.393 -9.660 7.187 0.649 -1.657 C20 CJM 11 CJM C21 C11 C 0 1 Y N N 3.343 25.599 -8.312 7.455 0.167 -0.382 C21 CJM 12 CJM C22 C12 C 0 1 Y N N 2.348 25.028 -7.568 6.436 0.008 0.534 C22 CJM 13 CJM N25 N2 N 0 1 N N N 1.344 19.757 -5.271 -3.294 1.390 1.110 N25 CJM 14 CJM C27 C13 C 0 1 N N N 1.923 21.549 -3.655 -3.403 3.837 1.072 C27 CJM 15 CJM C30 C14 C 0 1 N N S 1.856 18.786 -4.292 -4.652 1.274 0.562 C30 CJM 16 CJM C31 C15 C 0 1 N N N 0.761 18.360 -3.325 -4.584 1.248 -0.966 C31 CJM 17 CJM C32 C16 C 0 1 N N N 0.198 16.997 -3.633 -5.981 0.985 -1.534 C32 CJM 18 CJM N3 N3 N 0 1 Y N N 0.315 16.358 -8.391 -2.800 -3.340 0.318 N3 CJM 19 CJM C4 C17 C 0 1 Y N N -0.301 16.505 -9.593 -1.646 -4.014 0.044 C4 CJM 20 CJM N5 N4 N 0 1 Y N N -0.701 17.725 -9.844 -0.643 -3.186 0.021 N5 CJM 21 CJM C6 C18 C 0 1 Y N N -0.312 18.431 -8.719 -1.087 -1.932 0.284 C6 CJM 22 CJM N8 N5 N 0 1 Y N N 0.849 17.953 -6.661 -3.161 -0.909 0.740 N8 CJM 23 CJM N10 N6 N 0 1 Y N N 0.128 20.175 -7.201 -1.237 0.385 0.652 N10 CJM 24 CJM N12 N7 N 0 1 N N N -1.048 20.680 -9.102 0.890 -0.531 0.206 N12 CJM 25 CJM N15 N8 N 0 1 Y N N 0.325 23.514 -7.717 3.933 0.276 0.827 N15 CJM 26 CJM C17 C19 C 0 1 Y N N 1.482 23.987 -9.509 4.859 0.808 -1.120 C17 CJM 27 CJM F23 F1 F 0 1 N N N 2.295 25.243 -6.246 6.704 -0.455 1.775 F23 CJM 28 CJM F24 F2 F 0 1 N N N 4.271 26.339 -7.688 8.724 -0.143 -0.034 F24 CJM 29 CJM C26 C20 C 0 1 N N N 1.001 21.084 -4.757 -2.625 2.601 0.617 C26 CJM 30 CJM C28 C21 C 0 1 N N N 3.256 20.845 -3.719 -4.832 3.764 0.527 C28 CJM 31 CJM C29 C22 C 0 1 N N N 3.096 19.334 -3.591 -5.490 2.470 1.016 C29 CJM 32 CJM O33 O1 O 0 1 N N N 1.218 16.105 -3.983 -5.898 0.838 -2.953 O33 CJM 33 CJM H1 H1 H 0 1 N N N 0.441 13.618 -6.429 -5.859 -4.233 -0.833 H1 CJM 34 CJM H2 H2 H 0 1 N N N -0.270 15.220 -6.037 -4.946 -2.747 -1.187 H2 CJM 35 CJM H3 H3 H 0 1 N N N -0.959 14.233 -7.370 -4.298 -4.329 -1.682 H3 CJM 36 CJM H4 H4 H 0 1 N N N 1.126 14.448 -8.607 -4.705 -3.393 1.195 H4 CJM 37 CJM H5 H5 H 0 1 N N N 1.815 15.434 -7.273 -4.057 -4.976 0.700 H5 CJM 38 CJM H6 H6 H 0 1 N N N -2.203 22.401 -9.204 1.438 1.056 1.464 H6 CJM 39 CJM H7 H7 H 0 1 N N N -1.633 21.944 -7.563 1.034 1.520 -0.206 H7 CJM 40 CJM H8 H8 H 0 1 N N N 0.252 22.793 -10.811 2.998 1.367 -1.935 H8 CJM 41 CJM H9 H9 H 0 1 N N N 2.547 24.395 -11.329 5.698 1.343 -3.019 H9 CJM 42 CJM H10 H10 H 0 1 N N N 4.211 25.859 -10.240 7.994 0.773 -2.364 H10 CJM 43 CJM H11 H11 H 0 1 N N N 2.085 22.632 -3.757 -3.430 3.869 2.161 H11 CJM 44 CJM H12 H12 H 0 1 N N N 1.453 21.339 -2.683 -2.915 4.735 0.693 H12 CJM 45 CJM H13 H13 H 0 1 N N N 2.168 17.887 -4.844 -5.110 0.352 0.921 H13 CJM 46 CJM H14 H14 H 0 1 N N N 1.179 18.344 -2.308 -4.220 2.209 -1.330 H14 CJM 47 CJM H15 H15 H 0 1 N N N -0.055 19.095 -3.375 -3.907 0.458 -1.287 H15 CJM 48 CJM H16 H16 H 0 1 N N N -0.511 17.080 -4.470 -6.384 0.071 -1.097 H16 CJM 49 CJM H17 H17 H 0 1 N N N -0.326 16.614 -2.745 -6.635 1.822 -1.293 H17 CJM 50 CJM H18 H18 H 0 1 N N N -0.448 15.686 -10.281 -1.576 -5.078 -0.127 H18 CJM 51 CJM H19 H19 H 0 1 N N N -1.922 20.263 -9.353 1.425 -1.295 -0.058 H19 CJM 52 CJM H21 H21 H 0 1 N N N 1.055 21.805 -5.586 -1.611 2.643 1.015 H21 CJM 53 CJM H22 H22 H 0 1 N N N -0.026 21.053 -4.364 -2.586 2.577 -0.472 H22 CJM 54 CJM H23 H23 H 0 1 N N N 3.735 21.073 -4.682 -5.403 4.621 0.885 H23 CJM 55 CJM H24 H24 H 0 1 N N N 3.892 21.208 -2.898 -4.808 3.771 -0.562 H24 CJM 56 CJM H25 H25 H 0 1 N N N 3.031 19.081 -2.522 -6.494 2.391 0.597 H25 CJM 57 CJM H26 H26 H 0 1 N N N 3.983 18.853 -4.028 -5.550 2.481 2.104 H26 CJM 58 CJM H27 H27 H 0 1 N N N 0.843 15.253 -4.173 -6.748 0.668 -3.381 H27 CJM 59 # 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 CJM C19 C20 DOUB Y N 1 CJM C19 C17 SING Y N 2 CJM N18 C17 SING Y N 3 CJM N18 C14 SING Y N 4 CJM N5 C4 DOUB Y N 5 CJM N5 C6 SING Y N 6 CJM C20 C21 SING Y N 7 CJM C4 N3 SING Y N 8 CJM C17 C16 DOUB Y N 9 CJM N12 C13 SING N N 10 CJM N12 C11 SING N N 11 CJM C14 C13 SING N N 12 CJM C14 N15 DOUB Y N 13 CJM C6 C11 DOUB Y N 14 CJM C6 C7 SING Y N 15 CJM N3 C7 SING Y N 16 CJM N3 C2 SING N N 17 CJM C11 N10 SING Y N 18 CJM C21 F24 SING N N 19 CJM C21 C22 DOUB Y N 20 CJM C16 N15 SING Y N 21 CJM C16 C22 SING Y N 22 CJM C7 N8 DOUB Y N 23 CJM C2 C1 SING N N 24 CJM C22 F23 SING N N 25 CJM N10 C9 DOUB Y N 26 CJM N8 C9 SING Y N 27 CJM C9 N25 SING N N 28 CJM N25 C26 SING N N 29 CJM N25 C30 SING N N 30 CJM C26 C27 SING N N 31 CJM C30 C29 SING N N 32 CJM C30 C31 SING N N 33 CJM O33 C32 SING N N 34 CJM C28 C27 SING N N 35 CJM C28 C29 SING N N 36 CJM C32 C31 SING N N 37 CJM C1 H1 SING N N 38 CJM C1 H2 SING N N 39 CJM C1 H3 SING N N 40 CJM C2 H4 SING N N 41 CJM C2 H5 SING N N 42 CJM C13 H6 SING N N 43 CJM C13 H7 SING N N 44 CJM N18 H8 SING N N 45 CJM C19 H9 SING N N 46 CJM C20 H10 SING N N 47 CJM C27 H11 SING N N 48 CJM C27 H12 SING N N 49 CJM C30 H13 SING N N 50 CJM C31 H14 SING N N 51 CJM C31 H15 SING N N 52 CJM C32 H16 SING N N 53 CJM C32 H17 SING N N 54 CJM C4 H18 SING N N 55 CJM N12 H19 SING N N 56 CJM C26 H21 SING N N 57 CJM C26 H22 SING N N 58 CJM C28 H23 SING N N 59 CJM C28 H24 SING N N 60 CJM C29 H25 SING N N 61 CJM C29 H26 SING N N 62 CJM O33 H27 SING N N 63 # 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 CJM SMILES ACDLabs 12.01 "CCn3c2nc(N1CCCCC1CCO)nc(c2nc3)NCc5nc4c(c(ccc4n5)F)F" CJM InChI InChI 1.03 "InChI=1S/C22H26F2N8O/c1-2-31-12-26-19-20(25-11-16-27-15-7-6-14(23)17(24)18(15)28-16)29-22(30-21(19)31)32-9-4-3-5-13(32)8-10-33/h6-7,12-13,33H,2-5,8-11H2,1H3,(H,27,28)(H,25,29,30)/t13-/m0/s1" CJM InChIKey InChI 1.03 HVFVQLFPRQYJTR-ZDUSSCGKSA-N CJM SMILES_CANONICAL CACTVS 3.385 "CCn1cnc2c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCCC[C@H]5CCO" CJM SMILES CACTVS 3.385 "CCn1cnc2c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCCC[CH]5CCO" CJM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F)N5CCCC[C@H]5CCO" CJM SMILES "OpenEye OEToolkits" 2.0.6 "CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F)N5CCCCC5CCO" # 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 CJM "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol" CJM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2~{S})-1-[6-[[4,5-bis(fluoranyl)-1~{H}-benzimidazol-2-yl]methylamino]-9-ethyl-purin-2-yl]piperidin-2-yl]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CJM "Create component" 2017-09-26 RCSB CJM "Initial release" 2017-12-27 RCSB #