data_28M # _chem_comp.id 28M _chem_comp.name "N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H32 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-10 _chem_comp.pdbx_modified_date 2014-05-02 _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 484.611 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 28M _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 4MIB _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 28M C1 C1 C 0 1 Y N N 33.556 -8.146 8.913 3.614 -0.242 0.282 C1 28M 1 28M C2 C2 C 0 1 Y N N 34.609 -8.629 8.157 3.918 1.107 0.356 C2 28M 2 28M C3 C3 C 0 1 Y N N 35.769 -9.242 8.639 2.928 2.069 0.213 C3 28M 3 28M C4 C4 C 0 1 Y N N 35.846 -9.372 10.007 1.617 1.705 -0.005 C4 28M 4 28M C5 C5 C 0 1 Y N N 34.773 -8.984 10.878 1.271 0.341 -0.085 C5 28M 5 28M C6 C6 C 0 1 Y N N 33.621 -8.338 10.335 2.275 -0.647 0.059 C6 28M 6 28M N7 N7 N 0 1 Y N N 32.563 -7.946 11.109 1.955 -1.941 -0.016 N7 28M 7 28M C8 C8 C 0 1 Y N N 32.616 -8.187 12.411 0.722 -2.334 -0.222 C8 28M 8 28M C9 C9 C 0 1 Y N N 33.694 -8.843 13.038 -0.323 -1.416 -0.374 C9 28M 9 28M C10 C10 C 0 1 Y N N 34.775 -9.257 12.269 -0.057 -0.061 -0.306 C10 28M 10 28M N11 N11 N 0 1 N N N 33.631 -9.092 14.422 -1.628 -1.866 -0.592 N11 28M 11 28M C12 C12 C 0 1 N N N 34.647 -9.847 15.170 -2.156 -1.360 -1.878 C12 28M 12 28M C13 C13 C 0 1 N N N 33.984 -10.099 16.513 -3.664 -1.117 -1.683 C13 28M 13 28M C14 C14 C 0 1 N N S 33.085 -8.883 16.693 -3.945 -1.484 -0.208 C14 28M 14 28M C15 C15 C 0 1 N N N 32.538 -8.636 15.275 -2.550 -1.353 0.454 C15 28M 15 28M C16 C16 C 0 1 N N N 31.915 -9.103 17.675 -4.935 -0.499 0.416 C16 28M 16 28M N17 N17 N 0 1 N N N 32.388 -9.293 19.075 -6.242 -0.645 -0.229 N17 28M 17 28M S18 S18 S 0 1 N N N 32.320 -8.122 20.183 -7.590 0.012 0.473 S18 28M 18 28M O19 O19 O 0 1 N N N 33.107 -8.552 21.293 -8.651 -0.345 -0.403 O19 28M 19 28M O20 O20 O 0 1 N N N 32.664 -6.898 19.531 -7.555 -0.463 1.811 O20 28M 20 28M C21 C21 C 0 1 N N N 30.652 -8.016 20.702 -7.300 1.801 0.424 C21 28M 21 28M O22 O22 O 0 1 N N N 37.037 -9.787 10.584 0.659 2.659 -0.141 O22 28M 22 28M C23 C23 C 0 1 N N N 37.812 -8.853 11.351 0.176 2.908 -1.462 C23 28M 23 28M C24 C24 C 0 1 N N N 36.859 -9.725 7.635 3.291 3.529 0.299 C24 28M 24 28M C25 C25 C 0 1 N N N 36.464 -9.504 6.167 3.023 4.201 -1.050 C25 28M 25 28M C26 C26 C 0 1 N N N 38.177 -8.950 7.811 2.445 4.203 1.381 C26 28M 26 28M C27 C27 C 0 1 N N N 37.120 -11.235 7.771 4.773 3.666 0.651 C27 28M 27 28M C28 C28 C 0 1 N N N 32.415 -7.481 8.229 4.682 -1.255 0.430 C28 28M 28 28M C29 C29 C 0 1 N N N 32.075 -6.099 8.558 5.601 -1.491 -0.623 C29 28M 29 28M O30 O30 O 0 1 N N N 32.682 -5.381 9.356 5.517 -0.858 -1.661 O30 28M 30 28M N31 N31 N 0 1 N N N 30.960 -5.593 7.857 6.568 -2.416 -0.473 N31 28M 31 28M C33 C33 C 0 1 N N N 30.256 -6.281 6.918 6.678 -3.132 0.676 C33 28M 32 28M C34 C34 C 0 1 N N N 30.588 -7.556 6.605 5.821 -2.938 1.707 C34 28M 33 28M C35 C35 C 0 1 N N N 31.680 -8.170 7.291 4.803 -1.985 1.604 C35 28M 34 28M H1 H1 H 0 1 N N N 34.526 -8.522 7.086 4.940 1.414 0.527 H1 28M 35 28M H2 H2 H 0 1 N N N 31.788 -7.863 13.025 0.507 -3.391 -0.276 H2 28M 36 28M H3 H3 H 0 1 N N N 35.604 -9.779 12.724 -0.847 0.667 -0.420 H3 28M 37 28M H4 H4 H 0 1 N N N 34.884 -10.795 14.664 -1.660 -0.426 -2.141 H4 28M 38 28M H5 H5 H 0 1 N N N 35.567 -9.256 15.290 -1.998 -2.102 -2.662 H5 28M 39 28M H6 H6 H 0 1 N N N 33.393 -11.027 16.493 -3.904 -0.069 -1.865 H6 28M 40 28M H7 H7 H 0 1 N N N 34.732 -10.158 17.317 -4.240 -1.759 -2.350 H7 28M 41 28M H8 H8 H 0 1 N N N 33.683 -8.018 17.016 -4.318 -2.506 -0.130 H8 28M 42 28M H9 H9 H 0 1 N N N 32.327 -7.569 15.112 -2.492 -1.967 1.352 H9 28M 43 28M H10 H10 H 0 1 N N N 31.624 -9.222 15.095 -2.330 -0.311 0.683 H10 28M 44 28M H11 H11 H 0 1 N N N 31.253 -8.225 17.640 -5.031 -0.706 1.482 H11 28M 45 28M H12 H12 H 0 1 N N N 31.355 -9.998 17.365 -4.572 0.519 0.275 H12 28M 46 28M H13 H13 H 0 1 N N N 31.858 -10.056 19.445 -6.318 -1.127 -1.068 H13 28M 47 28M H14 H14 H 0 1 N N N 30.553 -7.227 21.462 -7.182 2.122 -0.611 H14 28M 48 28M H15 H15 H 0 1 N N N 30.014 -7.775 19.839 -8.148 2.320 0.871 H15 28M 49 28M H16 H16 H 0 1 N N N 30.340 -8.979 21.131 -6.394 2.038 0.982 H16 28M 50 28M H17 H17 H 0 1 N N N 38.717 -9.351 11.730 1.016 3.123 -2.122 H17 28M 51 28M H18 H18 H 0 1 N N N 38.100 -8.005 10.713 -0.357 2.030 -1.826 H18 28M 52 28M H19 H19 H 0 1 N N N 37.213 -8.488 12.198 -0.501 3.763 -1.447 H19 28M 53 28M H20 H20 H 0 1 N N N 36.261 -8.436 5.998 3.499 3.624 -1.844 H20 28M 54 28M H21 H21 H 0 1 N N N 37.287 -9.829 5.513 1.949 4.245 -1.227 H21 28M 55 28M H22 H22 H 0 1 N N N 35.561 -10.089 5.938 3.432 5.211 -1.040 H22 28M 56 28M H23 H23 H 0 1 N N N 38.531 -9.058 8.847 2.707 5.259 1.442 H23 28M 57 28M H24 H24 H 0 1 N N N 38.934 -9.352 7.121 1.389 4.105 1.129 H24 28M 58 28M H25 H25 H 0 1 N N N 38.009 -7.886 7.591 2.635 3.724 2.341 H25 28M 59 28M H26 H26 H 0 1 N N N 37.410 -11.466 8.807 4.964 3.188 1.612 H26 28M 60 28M H27 H27 H 0 1 N N N 36.205 -11.790 7.514 5.376 3.187 -0.120 H27 28M 61 28M H28 H28 H 0 1 N N N 37.931 -11.530 7.089 5.036 4.722 0.713 H28 28M 62 28M H29 H29 H 0 1 N N N 30.666 -4.660 8.066 7.194 -2.574 -1.196 H29 28M 63 28M H30 H30 H 0 1 N N N 29.425 -5.806 6.418 7.463 -3.868 0.769 H30 28M 64 28M H31 H31 H 0 1 N N N 30.037 -8.098 5.851 5.927 -3.519 2.612 H31 28M 65 28M H32 H32 H 0 1 N N N 31.934 -9.196 7.069 4.117 -1.825 2.422 H32 28M 66 # 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 28M C25 C24 SING N N 1 28M C34 C33 DOUB N N 2 28M C34 C35 SING N N 3 28M C33 N31 SING N N 4 28M C35 C28 DOUB N N 5 28M C24 C27 SING N N 6 28M C24 C26 SING N N 7 28M C24 C3 SING N N 8 28M N31 C29 SING N N 9 28M C2 C3 DOUB Y N 10 28M C2 C1 SING Y N 11 28M C28 C29 SING N N 12 28M C28 C1 SING N N 13 28M C29 O30 DOUB N N 14 28M C3 C4 SING Y N 15 28M C1 C6 DOUB Y N 16 28M C4 O22 SING N N 17 28M C4 C5 DOUB Y N 18 28M C6 C5 SING Y N 19 28M C6 N7 SING Y N 20 28M O22 C23 SING N N 21 28M C5 C10 SING Y N 22 28M N7 C8 DOUB Y N 23 28M C10 C9 DOUB Y N 24 28M C8 C9 SING Y N 25 28M C9 N11 SING N N 26 28M N11 C12 SING N N 27 28M N11 C15 SING N N 28 28M C12 C13 SING N N 29 28M C15 C14 SING N N 30 28M C13 C14 SING N N 31 28M C14 C16 SING N N 32 28M C16 N17 SING N N 33 28M N17 S18 SING N N 34 28M O20 S18 DOUB N N 35 28M S18 C21 SING N N 36 28M S18 O19 DOUB N N 37 28M C2 H1 SING N N 38 28M C8 H2 SING N N 39 28M C10 H3 SING N N 40 28M C12 H4 SING N N 41 28M C12 H5 SING N N 42 28M C13 H6 SING N N 43 28M C13 H7 SING N N 44 28M C14 H8 SING N N 45 28M C15 H9 SING N N 46 28M C15 H10 SING N N 47 28M C16 H11 SING N N 48 28M C16 H12 SING N N 49 28M N17 H13 SING N N 50 28M C21 H14 SING N N 51 28M C21 H15 SING N N 52 28M C21 H16 SING N N 53 28M C23 H17 SING N N 54 28M C23 H18 SING N N 55 28M C23 H19 SING N N 56 28M C25 H20 SING N N 57 28M C25 H21 SING N N 58 28M C25 H22 SING N N 59 28M C26 H23 SING N N 60 28M C26 H24 SING N N 61 28M C26 H25 SING N N 62 28M C27 H26 SING N N 63 28M C27 H27 SING N N 64 28M C27 H28 SING N N 65 28M N31 H29 SING N N 66 28M C33 H30 SING N N 67 28M C34 H31 SING N N 68 28M C35 H32 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 28M SMILES ACDLabs 12.01 "O=C1NC=CC=C1c3c2ncc(cc2c(OC)c(c3)C(C)(C)C)N4CCC(C4)CNS(=O)(=O)C" 28M InChI InChI 1.03 "InChI=1S/C25H32N4O4S/c1-25(2,3)21-12-19(18-7-6-9-26-24(18)30)22-20(23(21)33-4)11-17(14-27-22)29-10-8-16(15-29)13-28-34(5,31)32/h6-7,9,11-12,14,16,28H,8,10,13,15H2,1-5H3,(H,26,30)/t16-/m1/s1" 28M InChIKey InChI 1.03 QFGZCAFYEYRDGG-MRXNPFEDSA-N 28M SMILES_CANONICAL CACTVS 3.385 "COc1c2cc(cnc2c(cc1C(C)(C)C)C3=CC=CNC3=O)N4CC[C@H](CN[S](C)(=O)=O)C4" 28M SMILES CACTVS 3.385 "COc1c2cc(cnc2c(cc1C(C)(C)C)C3=CC=CNC3=O)N4CC[CH](CN[S](C)(=O)=O)C4" 28M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(c2c(c1OC)cc(cn2)N3CC[C@@H](C3)CNS(=O)(=O)C)C4=CC=CNC4=O" 28M SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1cc(c2c(c1OC)cc(cn2)N3CCC(C3)CNS(=O)(=O)C)C4=CC=CNC4=O" # 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 28M "SYSTEMATIC NAME" ACDLabs 12.01 "N-({(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxo-1,2-dihydropyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl}methyl)methanesulfonamide" 28M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[[(3S)-1-[6-tert-butyl-5-methoxy-8-(2-oxidanylidene-1H-pyridin-3-yl)quinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 28M "Create component" 2013-09-10 RCSB 28M "Initial release" 2014-05-07 RCSB #