data_7GT # _chem_comp.id 7GT _chem_comp.name "{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-24 _chem_comp.pdbx_modified_date 2017-01-06 _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 482.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7GT _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 5TQ7 _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 7GT C33 C1 C 0 1 Y N N 16.909 -8.659 13.506 -7.400 2.585 -0.118 C33 7GT 1 7GT C34 C2 C 0 1 Y N N 16.537 -7.724 12.554 -6.505 1.676 -0.650 C34 7GT 2 7GT C32 C3 C 0 1 Y N N 17.550 -8.259 14.670 -8.332 2.173 0.816 C32 7GT 3 7GT C4 C4 C 0 1 N N N 10.722 -1.623 11.120 0.447 0.581 1.431 C4 7GT 4 7GT C7 C5 C 0 1 N N R 10.221 -1.019 8.302 2.956 -0.320 0.181 C7 7GT 5 7GT C6 C6 C 0 1 N N N 11.565 -0.859 8.988 2.016 -1.319 0.864 C6 7GT 6 7GT C9 C7 C 0 1 N N N 10.734 1.091 7.025 4.453 -2.181 -0.215 C9 7GT 7 7GT C13 C8 C 0 1 Y N N 7.346 -3.684 6.555 8.688 -0.221 0.652 C13 7GT 8 7GT N5 N1 N 0 1 N N N 11.715 -1.844 10.063 0.657 -0.761 0.871 N5 7GT 9 7GT C19 C9 C 0 1 N N N 13.016 -1.940 10.502 -0.378 -1.467 0.374 C19 7GT 10 7GT C1 C10 C 0 1 N N N 9.088 0.729 9.791 3.194 0.892 2.356 C1 7GT 11 7GT C2 C11 C 0 1 N N R 9.142 -0.729 9.351 2.839 1.042 0.876 C2 7GT 12 7GT C3 C12 C 0 1 N N N 9.300 -1.646 10.562 1.405 1.561 0.745 C3 7GT 13 7GT N8 N2 N 0 1 N N N 10.017 -0.177 7.104 4.340 -0.803 0.280 N8 7GT 14 7GT C10 C13 C 0 1 Y N N 9.151 -0.516 6.093 5.208 0.039 -0.392 C10 7GT 15 7GT C11 C14 C 0 1 Y N N 8.398 -1.730 6.249 6.579 0.043 -0.096 C11 7GT 16 7GT C12 C15 C 0 1 Y N N 8.365 -2.927 7.042 7.440 -0.683 0.836 C12 7GT 17 7GT N14 N3 N 0 1 Y N N 6.751 -3.043 5.495 8.687 0.745 -0.320 N14 7GT 18 7GT C15 C16 C 0 1 Y N N 7.382 -1.845 5.299 7.418 0.932 -0.794 C15 7GT 19 7GT N16 N4 N 0 1 Y N N 7.137 -0.954 4.328 6.876 1.727 -1.715 N16 7GT 20 7GT C17 C17 C 0 1 Y N N 7.973 0.086 4.290 5.585 1.685 -1.964 C17 7GT 21 7GT N18 N5 N 0 1 Y N N 8.985 0.378 5.111 4.762 0.870 -1.329 N18 7GT 22 7GT O20 O1 O 0 1 N N N 13.913 -1.198 10.132 -0.225 -2.631 0.061 O20 7GT 23 7GT N21 N6 N 0 1 N N N 13.223 -2.933 11.408 -1.582 -0.881 0.222 N21 7GT 24 7GT C22 C18 C 0 1 N N N 12.449 -4.167 11.570 -1.937 0.476 0.664 C22 7GT 25 7GT C23 C19 C 0 1 N N N 13.519 -5.230 11.789 -3.420 0.702 0.304 C23 7GT 26 7GT C24 C20 C 0 1 N N R 14.762 -4.536 12.352 -3.974 -0.743 0.190 C24 7GT 27 7GT C25 C21 C 0 1 N N N 14.552 -3.043 12.019 -2.760 -1.492 -0.419 C25 7GT 28 7GT S26 S1 S 0 1 N N N 16.270 -5.177 11.624 -5.402 -0.806 -0.927 S26 7GT 29 7GT O27 O2 O 0 1 N N N 15.933 -5.841 10.395 -5.066 -0.264 -2.197 O27 7GT 30 7GT O28 O3 O 0 1 N N N 17.252 -4.127 11.597 -6.067 -2.057 -0.817 O28 7GT 31 7GT C29 C22 C 0 1 Y N N 16.804 -6.386 12.789 -6.542 0.354 -0.248 C29 7GT 32 7GT C30 C23 C 0 1 Y N N 17.448 -5.972 13.945 -7.474 -0.059 0.686 C30 7GT 33 7GT C31 C24 C 0 1 Y N N 17.822 -6.920 14.883 -8.373 0.849 1.213 C31 7GT 34 7GT H1 H1 H 0 1 N N N 16.699 -9.705 13.341 -7.368 3.619 -0.429 H1 7GT 35 7GT H2 H2 H 0 1 N N N 16.047 -8.034 11.643 -5.777 1.998 -1.380 H2 7GT 36 7GT H3 H3 H 0 1 N N N 17.836 -8.993 15.409 -9.028 2.884 1.235 H3 7GT 37 7GT H4 H4 H 0 1 N N N 10.822 -2.415 11.877 -0.582 0.894 1.256 H4 7GT 38 7GT H5 H5 H 0 1 N N N 10.908 -0.644 11.587 0.647 0.565 2.503 H5 7GT 39 7GT H6 H6 H 0 1 N N N 10.120 -2.073 8.004 2.679 -0.220 -0.868 H6 7GT 40 7GT H7 H7 H 0 1 N N N 12.367 -1.004 8.250 2.021 -2.260 0.315 H7 7GT 41 7GT H8 H8 H 0 1 N N N 11.636 0.153 9.412 2.347 -1.490 1.889 H8 7GT 42 7GT H9 H9 H 0 1 N N N 11.379 1.204 7.909 4.039 -2.241 -1.221 H9 7GT 43 7GT H10 H10 H 0 1 N N N 11.352 1.107 6.115 5.503 -2.474 -0.237 H10 7GT 44 7GT H11 H11 H 0 1 N N N 10.011 1.919 6.991 3.903 -2.851 0.445 H11 7GT 45 7GT H12 H12 H 0 1 N N N 7.048 -4.647 6.944 9.561 -0.557 1.193 H12 7GT 46 7GT H13 H13 H 0 1 N N N 8.293 0.857 10.541 4.231 0.567 2.450 H13 7GT 47 7GT H14 H14 H 0 1 N N N 10.055 1.016 10.230 3.067 1.850 2.859 H14 7GT 48 7GT H15 H15 H 0 1 N N N 8.877 1.367 8.920 2.539 0.151 2.814 H15 7GT 49 7GT H16 H16 H 0 1 N N N 8.172 -0.965 8.890 3.524 1.748 0.407 H16 7GT 50 7GT H17 H17 H 0 1 N N N 8.605 -1.317 11.349 1.144 1.646 -0.310 H17 7GT 51 7GT H18 H18 H 0 1 N N N 9.054 -2.675 10.262 1.327 2.539 1.220 H18 7GT 52 7GT H19 H19 H 0 1 N N N 9.020 -3.177 7.863 7.132 -1.444 1.537 H19 7GT 53 7GT H20 H20 H 0 1 N N N 5.985 -3.394 4.957 9.472 1.226 -0.627 H20 7GT 54 7GT H21 H21 H 0 1 N N N 7.808 0.787 3.485 5.181 2.345 -2.718 H21 7GT 55 7GT H22 H22 H 0 1 N N N 11.778 -4.099 12.439 -1.800 0.562 1.742 H22 7GT 56 7GT H23 H23 H 0 1 N N N 11.859 -4.383 10.667 -1.315 1.208 0.150 H23 7GT 57 7GT H24 H24 H 0 1 N N N 13.156 -5.984 12.503 -3.931 1.249 1.097 H24 7GT 58 7GT H25 H25 H 0 1 N N N 13.763 -5.717 10.833 -3.511 1.226 -0.647 H25 7GT 59 7GT H26 H26 H 0 1 N N N 14.830 -4.683 13.440 -4.231 -1.142 1.172 H26 7GT 60 7GT H27 H27 H 0 1 N N N 15.323 -2.699 11.314 -2.723 -1.345 -1.499 H27 7GT 61 7GT H28 H28 H 0 1 N N N 14.599 -2.439 12.937 -2.812 -2.555 -0.183 H28 7GT 62 7GT H29 H29 H 0 1 N N N 17.655 -4.925 14.112 -7.503 -1.092 1.000 H29 7GT 63 7GT H30 H30 H 0 1 N N N 18.329 -6.612 15.786 -9.101 0.527 1.943 H30 7GT 64 # 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 7GT C17 N16 DOUB Y N 1 7GT C17 N18 SING Y N 2 7GT N16 C15 SING Y N 3 7GT N18 C10 DOUB Y N 4 7GT C15 N14 SING Y N 5 7GT C15 C11 DOUB Y N 6 7GT N14 C13 SING Y N 7 7GT C10 C11 SING Y N 8 7GT C10 N8 SING N N 9 7GT C11 C12 SING Y N 10 7GT C13 C12 DOUB Y N 11 7GT C9 N8 SING N N 12 7GT N8 C7 SING N N 13 7GT C7 C6 SING N N 14 7GT C7 C2 SING N N 15 7GT C6 N5 SING N N 16 7GT C2 C1 SING N N 17 7GT C2 C3 SING N N 18 7GT N5 C19 SING N N 19 7GT N5 C4 SING N N 20 7GT O20 C19 DOUB N N 21 7GT O27 S26 DOUB N N 22 7GT C19 N21 SING N N 23 7GT C3 C4 SING N N 24 7GT N21 C22 SING N N 25 7GT N21 C25 SING N N 26 7GT C22 C23 SING N N 27 7GT O28 S26 DOUB N N 28 7GT S26 C24 SING N N 29 7GT S26 C29 SING N N 30 7GT C23 C24 SING N N 31 7GT C25 C24 SING N N 32 7GT C34 C29 DOUB Y N 33 7GT C34 C33 SING Y N 34 7GT C29 C30 SING Y N 35 7GT C33 C32 DOUB Y N 36 7GT C30 C31 DOUB Y N 37 7GT C32 C31 SING Y N 38 7GT C33 H1 SING N N 39 7GT C34 H2 SING N N 40 7GT C32 H3 SING N N 41 7GT C4 H4 SING N N 42 7GT C4 H5 SING N N 43 7GT C7 H6 SING N N 44 7GT C6 H7 SING N N 45 7GT C6 H8 SING N N 46 7GT C9 H9 SING N N 47 7GT C9 H10 SING N N 48 7GT C9 H11 SING N N 49 7GT C13 H12 SING N N 50 7GT C1 H13 SING N N 51 7GT C1 H14 SING N N 52 7GT C1 H15 SING N N 53 7GT C2 H16 SING N N 54 7GT C3 H17 SING N N 55 7GT C3 H18 SING N N 56 7GT C12 H19 SING N N 57 7GT N14 H20 SING N N 58 7GT C17 H21 SING N N 59 7GT C22 H22 SING N N 60 7GT C22 H23 SING N N 61 7GT C23 H24 SING N N 62 7GT C23 H25 SING N N 63 7GT C24 H26 SING N N 64 7GT C25 H27 SING N N 65 7GT C25 H28 SING N N 66 7GT C30 H29 SING N N 67 7GT C31 H30 SING N N 68 # 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 7GT SMILES ACDLabs 12.01 "c1cccc(c1)S(C5CCN(C(N2CCC(C(C2)N(C)c4c3ccnc3ncn4)C)=O)C5)(=O)=O" 7GT InChI InChI 1.03 "InChI=1S/C24H30N6O3S/c1-17-9-12-30(15-21(17)28(2)23-20-8-11-25-22(20)26-16-27-23)24(31)29-13-10-19(14-29)34(32,33)18-6-4-3-5-7-18/h3-8,11,16-17,19,21H,9-10,12-15H2,1-2H3,(H,25,26,27)/t17-,19-,21+/m1/s1" 7GT InChIKey InChI 1.03 XEFTYQOQZCRKHD-QFUCXCTJSA-N 7GT SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CC[C@H](C4)[S](=O)(=O)c5ccccc5" 7GT SMILES CACTVS 3.385 "C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CC[CH](C4)[S](=O)(=O)c5ccccc5" 7GT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CC[C@H](C4)S(=O)(=O)c5ccccc5" 7GT SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCC(C4)S(=O)(=O)c5ccccc5" # 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 7GT "SYSTEMATIC NAME" ACDLabs 12.01 "{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone" 7GT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{R},4~{R})-4-methyl-3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-[(3~{R})-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7GT "Create component" 2016-10-24 RCSB 7GT "Initial release" 2017-01-11 RCSB #