data_6E6 # _chem_comp.id 6E6 _chem_comp.name "1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 F3 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-21 _chem_comp.pdbx_modified_date 2016-03-25 _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 544.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6E6 _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 5DB0 _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 6E6 C4 C1 C 0 1 Y N N -11.063 -7.697 -12.534 6.478 1.467 0.413 C4 6E6 1 6E6 C5 C2 C 0 1 Y N N -10.773 -9.027 -12.430 5.268 0.767 0.431 C5 6E6 2 6E6 C6 C3 C 0 1 Y N N -11.790 -9.885 -12.064 4.076 1.514 0.243 C6 6E6 3 6E6 N1 N1 N 0 1 Y N N -13.027 -9.412 -11.787 4.162 2.823 0.061 N1 6E6 4 6E6 N3 N2 N 0 1 Y N N -12.282 -7.181 -12.290 6.462 2.792 0.222 N3 6E6 5 6E6 FAE F1 F 0 1 N N N -6.736 -6.366 -11.940 8.410 -2.429 -1.043 FAE 6E6 6 6E6 CBM C4 C 0 1 N N N -6.450 -7.631 -12.190 7.417 -3.125 -0.345 CBM 6E6 7 6E6 FAF F2 F 0 1 N N N -6.681 -8.288 -11.101 6.234 -3.122 -1.091 FAF 6E6 8 6E6 FAG F3 F 0 1 N N N -5.155 -7.730 -12.466 7.833 -4.444 -0.134 FAG 6E6 9 6E6 CAU C5 C 0 1 N N N -7.276 -8.101 -13.393 7.171 -2.446 1.004 CAU 6E6 10 6E6 CBB C6 C 0 1 Y N N -8.760 -8.147 -13.023 6.724 -1.025 0.776 CBB 6E6 11 6E6 SAZ S1 S 0 1 Y N N -9.729 -6.800 -13.004 7.810 0.347 0.657 SAZ 6E6 12 6E6 CAN C7 C 0 1 Y N N -9.445 -9.270 -12.707 5.465 -0.653 0.647 CAN 6E6 13 6E6 C2 C8 C 0 1 Y N N -13.269 -8.047 -11.908 5.331 3.438 0.053 C2 6E6 14 6E6 NAY N3 N 0 1 N N N -11.558 -11.212 -11.974 2.845 0.884 0.249 NAY 6E6 15 6E6 CBI C9 C 0 1 N N N -12.610 -12.215 -11.678 1.621 1.666 0.053 CBI 6E6 16 6E6 CAQ C10 C 0 1 N N N -12.469 -13.430 -12.580 1.355 1.835 -1.445 CAQ 6E6 17 6E6 CAS C11 C 0 1 N N N -13.577 -14.450 -12.318 0.045 2.600 -1.643 CAS 6E6 18 6E6 CAP C12 C 0 1 N N N -12.454 -12.677 -10.275 0.439 0.935 0.694 CAP 6E6 19 6E6 CAR C13 C 0 1 N N N -13.482 -13.795 -9.991 -0.845 1.726 0.435 CAR 6E6 20 6E6 NBJ N4 N 0 1 N N N -13.369 -14.926 -10.941 -1.056 1.859 -1.013 NBJ 6E6 21 6E6 CAT C14 C 0 1 N N N -14.412 -15.945 -10.650 -2.349 2.492 -1.301 CAT 6E6 22 6E6 CBA C15 C 0 1 Y N N -14.327 -17.190 -11.423 -3.464 1.583 -0.853 CBA 6E6 23 6E6 CAL C16 C 0 1 Y N N -15.477 -17.732 -12.014 -3.953 1.686 0.417 CAL 6E6 24 6E6 CAJ C17 C 0 1 Y N N -13.144 -17.934 -11.552 -3.990 0.651 -1.740 CAJ 6E6 25 6E6 CAK C18 C 0 1 Y N N -13.144 -19.135 -12.277 -5.009 -0.190 -1.351 CAK 6E6 26 6E6 CBH C19 C 0 1 Y N N -14.276 -19.605 -12.821 -5.520 -0.108 -0.059 CBH 6E6 27 6E6 CBE C20 C 0 1 Y N N -15.433 -18.914 -12.685 -4.989 0.842 0.836 CBE 6E6 28 6E6 CAM C21 C 0 1 Y N N -16.396 -19.626 -13.320 -5.692 0.697 2.056 CAM 6E6 29 6E6 CBC C22 C 0 1 Y N N -15.813 -20.731 -13.809 -6.604 -0.299 1.893 CBC 6E6 30 6E6 CAH C23 C 0 1 N N N -16.417 -21.795 -14.571 -7.521 -0.756 2.893 CAH 6E6 31 6E6 NAA N5 N 0 1 N N N -16.868 -22.617 -15.145 -8.249 -1.119 3.686 NAA 6E6 32 6E6 NBK N6 N 0 1 Y N N -14.516 -20.742 -13.523 -6.511 -0.792 0.607 NBK 6E6 33 6E6 CAV C24 C 0 1 N N N -13.608 -21.834 -13.900 -7.327 -1.871 0.046 CAV 6E6 34 6E6 CBL C25 C 0 1 N N R -13.432 -22.715 -12.651 -8.587 -1.281 -0.590 CBL 6E6 35 6E6 OAD O1 O 0 1 N N N -14.689 -23.227 -12.216 -8.221 -0.465 -1.705 OAD 6E6 36 6E6 CAO C26 C 0 1 N N N -12.438 -23.831 -12.951 -9.498 -2.414 -1.064 CAO 6E6 37 6E6 OAB O2 O 0 1 N N N -12.518 -24.739 -11.843 -10.725 -1.867 -1.551 OAB 6E6 38 6E6 H1 H1 H 0 1 N N N -6.944 -9.106 -13.693 6.398 -2.987 1.548 H1 6E6 39 6E6 H2 H2 H 0 1 N N N -7.131 -7.402 -14.230 8.093 -2.447 1.585 H2 6E6 40 6E6 H3 H3 H 0 1 N N N -8.998 -10.253 -12.675 4.644 -1.354 0.692 H3 6E6 41 6E6 H4 H4 H 0 1 N N N -14.256 -7.664 -11.696 5.358 4.507 -0.098 H4 6E6 42 6E6 H5 H5 H 0 1 N N N -11.167 -11.480 -12.854 2.791 -0.075 0.382 H5 6E6 43 6E6 H6 H6 H 0 1 N N N -13.605 -11.768 -11.818 1.738 2.646 0.516 H6 6E6 44 6E6 H7 H7 H 0 1 N N N -11.494 -13.904 -12.392 2.174 2.393 -1.900 H7 6E6 45 6E6 H8 H8 H 0 1 N N N -12.523 -13.105 -13.629 1.278 0.854 -1.914 H8 6E6 46 6E6 H9 H9 H 0 1 N N N -14.565 -13.975 -12.414 0.127 3.586 -1.186 H9 6E6 47 6E6 H10 H10 H 0 1 N N N -13.502 -15.287 -13.028 -0.155 2.709 -2.709 H10 6E6 48 6E6 H11 H11 H 0 1 N N N -11.436 -13.067 -10.127 0.347 -0.060 0.259 H11 6E6 49 6E6 H12 H12 H 0 1 N N N -12.627 -11.835 -9.589 0.603 0.850 1.769 H12 6E6 50 6E6 H13 H13 H 0 1 N N N -14.494 -13.371 -10.067 -1.691 1.201 0.877 H13 6E6 51 6E6 H14 H14 H 0 1 N N N -13.318 -14.174 -8.971 -0.759 2.716 0.882 H14 6E6 52 6E6 H16 H16 H 0 1 N N N -15.393 -15.490 -10.851 -2.417 3.440 -0.766 H16 6E6 53 6E6 H17 H17 H 0 1 N N N -14.340 -16.205 -9.584 -2.435 2.672 -2.372 H17 6E6 54 6E6 H18 H18 H 0 1 N N N -16.414 -17.201 -11.935 -3.541 2.416 1.097 H18 6E6 55 6E6 H19 H19 H 0 1 N N N -12.232 -17.581 -11.093 -3.595 0.585 -2.743 H19 6E6 56 6E6 H20 H20 H 0 1 N N N -12.223 -19.686 -12.398 -5.411 -0.911 -2.048 H20 6E6 57 6E6 H21 H21 H 0 1 N N N -17.437 -19.355 -13.415 -5.533 1.273 2.956 H21 6E6 58 6E6 H22 H22 H 0 1 N N N -14.044 -22.423 -14.721 -6.753 -2.404 -0.712 H22 6E6 59 6E6 H23 H23 H 0 1 N N N -12.636 -21.427 -14.216 -7.610 -2.562 0.840 H23 6E6 60 6E6 H24 H24 H 0 1 N N N -13.004 -22.086 -11.856 -9.115 -0.674 0.146 H24 6E6 61 6E6 H25 H25 H 0 1 N N N -14.562 -23.768 -11.445 -7.746 -0.941 -2.400 H25 6E6 62 6E6 H26 H26 H 0 1 N N N -12.709 -24.344 -13.886 -9.004 -2.967 -1.863 H26 6E6 63 6E6 H27 H27 H 0 1 N N N -11.420 -23.423 -13.038 -9.706 -3.086 -0.232 H27 6E6 64 6E6 H28 H28 H 0 1 N N N -11.914 -25.460 -11.979 -11.353 -2.530 -1.870 H28 6E6 65 # 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 6E6 NAA CAH TRIP N N 1 6E6 CAH CBC SING N N 2 6E6 CAV NBK SING N N 3 6E6 CAV CBL SING N N 4 6E6 CBC NBK SING Y N 5 6E6 CBC CAM DOUB Y N 6 6E6 NBK CBH SING Y N 7 6E6 CAU CBB SING N N 8 6E6 CAU CBM SING N N 9 6E6 CAM CBE SING Y N 10 6E6 CBB SAZ SING Y N 11 6E6 CBB CAN DOUB Y N 12 6E6 SAZ C4 SING Y N 13 6E6 CAO CBL SING N N 14 6E6 CAO OAB SING N N 15 6E6 CBH CBE DOUB Y N 16 6E6 CBH CAK SING Y N 17 6E6 CAN C5 SING Y N 18 6E6 CBE CAL SING Y N 19 6E6 CBL OAD SING N N 20 6E6 CAQ CAS SING N N 21 6E6 CAQ CBI SING N N 22 6E6 C4 C5 DOUB Y N 23 6E6 C4 N3 SING Y N 24 6E6 FAG CBM SING N N 25 6E6 C5 C6 SING Y N 26 6E6 CAS NBJ SING N N 27 6E6 N3 C2 DOUB Y N 28 6E6 CAK CAJ DOUB Y N 29 6E6 CBM FAE SING N N 30 6E6 CBM FAF SING N N 31 6E6 C6 NAY SING N N 32 6E6 C6 N1 DOUB Y N 33 6E6 CAL CBA DOUB Y N 34 6E6 NAY CBI SING N N 35 6E6 C2 N1 SING Y N 36 6E6 CBI CAP SING N N 37 6E6 CAJ CBA SING Y N 38 6E6 CBA CAT SING N N 39 6E6 NBJ CAT SING N N 40 6E6 NBJ CAR SING N N 41 6E6 CAP CAR SING N N 42 6E6 CAU H1 SING N N 43 6E6 CAU H2 SING N N 44 6E6 CAN H3 SING N N 45 6E6 C2 H4 SING N N 46 6E6 NAY H5 SING N N 47 6E6 CBI H6 SING N N 48 6E6 CAQ H7 SING N N 49 6E6 CAQ H8 SING N N 50 6E6 CAS H9 SING N N 51 6E6 CAS H10 SING N N 52 6E6 CAP H11 SING N N 53 6E6 CAP H12 SING N N 54 6E6 CAR H13 SING N N 55 6E6 CAR H14 SING N N 56 6E6 CAT H16 SING N N 57 6E6 CAT H17 SING N N 58 6E6 CAL H18 SING N N 59 6E6 CAJ H19 SING N N 60 6E6 CAK H20 SING N N 61 6E6 CAM H21 SING N N 62 6E6 CAV H22 SING N N 63 6E6 CAV H23 SING N N 64 6E6 CBL H24 SING N N 65 6E6 OAD H25 SING N N 66 6E6 CAO H26 SING N N 67 6E6 CAO H27 SING N N 68 6E6 OAB H28 SING N N 69 # 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 6E6 SMILES ACDLabs 12.01 "c45c(c(NC1CCN(CC1)Cc2cc3c(cc2)n(c(c3)C#N)CC(O)CO)ncn4)cc(CC(F)(F)F)s5" 6E6 InChI InChI 1.03 "InChI=1S/C26H27F3N6O2S/c27-26(28,29)10-21-9-22-24(31-15-32-25(22)38-21)33-18-3-5-34(6-4-18)12-16-1-2-23-17(7-16)8-19(11-30)35(23)13-20(37)14-36/h1-2,7-9,15,18,20,36-37H,3-6,10,12-14H2,(H,31,32,33)/t20-/m1/s1" 6E6 InChIKey InChI 1.03 KCTFIWDZXROTJT-HXUWFJFHSA-N 6E6 SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N" 6E6 SMILES CACTVS 3.385 "OC[CH](O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N" 6E6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2C[C@H](CO)O)C#N" 6E6 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(CO)O)C#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 6E6 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2R)-2,3-dihydroxypropyl]-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile" 6E6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-[(2~{R})-2,3-bis(oxidanyl)propyl]-5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6E6 "Create component" 2016-03-21 RCSB 6E6 "Initial release" 2016-03-30 RCSB #