data_M9G # _chem_comp.id M9G _chem_comp.name "N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide" _chem_comp.type peptide-like _chem_comp.pdbx_type ATOMP _chem_comp.formula "C30 H31 F N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-27 _chem_comp.pdbx_modified_date 2019-10-04 _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 558.603 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M9G _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 6ODE _chem_comp.pdbx_subcomponent_list "02J M6J M9D" _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 M9G C27 C19 C 0 1 Y N N 79.168 -26.481 198.047 3.971 3.486 1.398 C4 02J 1 M9G C25 C18 C 0 1 Y N N 79.632 -25.185 198.159 5.086 4.131 0.983 C5 02J 2 M9G C26 C5 C 0 1 N N N 81.050 -24.727 197.893 5.978 5.014 1.818 C6 02J 3 M9G O24 O3 O 0 1 Y N N 78.600 -24.424 198.541 5.242 3.833 -0.314 O1 02J 4 M9G N23 N5 N 0 1 Y N N 77.501 -25.219 198.670 4.369 3.100 -0.715 N2 02J 5 M9G C22 C4 C 0 1 Y N N 77.828 -26.455 198.381 3.520 2.800 0.237 C3 02J 6 M9G C20 C3 C 0 1 N N N 76.892 -27.637 198.393 2.327 1.925 0.125 C41 02J 7 M9G O21 O2 O 0 1 N N N 77.306 -28.761 198.220 1.620 1.736 1.094 O42 02J 8 M9G C38 C28 C 0 1 N N N 70.445 -24.312 199.291 3.522 -4.700 0.884 C13 M6J 9 M9G C32 C22 C 0 1 Y N N 70.062 -26.362 198.198 4.884 -2.851 -0.095 C15 M6J 10 M9G C36 C26 C 0 1 Y N N 68.928 -27.189 196.230 7.086 -2.440 -0.941 C17 M6J 11 M9G C33 C23 C 0 1 Y N N 69.380 -27.301 198.982 5.091 -1.912 0.899 C20 M6J 12 M9G C16 C16 C 0 1 N N N 74.530 -29.234 197.291 -0.387 1.269 -0.825 C04 M6J 13 M9G C18 C17 C 0 1 N N S 74.507 -28.473 198.639 0.850 0.477 -1.163 C06 M6J 14 M9G C28 C6 C 0 1 N N N 73.049 -27.954 198.832 0.986 -0.697 -0.191 C07 M6J 15 M9G C29 C20 C 0 1 N N N 72.666 -27.252 200.175 2.152 -1.558 -0.604 C08 M6J 16 M9G C40 C30 C 0 1 N N N 71.279 -25.233 201.364 1.752 -3.132 1.311 C11 M6J 17 M9G C39 C29 C 0 1 N N N 70.311 -24.404 200.923 2.050 -4.651 1.374 C12 M6J 18 M9G C31 C21 C 0 1 N N R 71.091 -25.362 198.872 3.569 -3.582 -0.179 C14 M6J 19 M9G C37 C27 C 0 1 Y N N 69.829 -26.311 196.815 5.882 -3.115 -1.014 C16 M6J 20 M9G C35 C25 C 0 1 Y N N 68.245 -28.134 197.021 7.293 -1.502 0.053 C18 M6J 21 M9G C34 C24 C 0 1 Y N N 68.476 -28.183 198.395 6.295 -1.237 0.972 C19 M6J 22 M9G N30 N6 N 0 1 N N N 71.751 -26.039 200.157 2.464 -2.657 0.111 N10 M6J 23 M9G N19 N4 N 0 1 N N N 75.425 -27.391 198.619 2.028 1.341 -1.052 N21 M6J 24 M9G O17 O1 O 0 1 N N N 74.763 -28.651 196.254 -0.294 2.296 -0.186 O05 M6J 25 M9G O41 O4 O 0 1 N N N 73.084 -27.659 201.176 2.809 -1.262 -1.579 O09 M6J 26 M9G C10 C1 C 0 1 Y N N 69.793 -30.542 189.855 -9.886 -0.782 1.059 C10 M9D 27 M9G C13 C2 C 0 1 Y N N 70.796 -30.472 194.977 -5.291 -0.986 -1.323 C13 M9D 28 M9G C01 C7 C 0 1 N N N 74.311 -32.911 196.255 -3.003 2.704 -1.948 C01 M9D 29 M9G C02 C8 C 0 1 N N S 74.234 -31.433 196.031 -2.799 1.605 -0.903 C02 M9D 30 M9G C03 C9 C 0 1 Y N N 72.858 -31.072 195.288 -3.996 0.689 -0.897 C03 M9D 31 M9G C05 C10 C 0 1 Y N N 71.406 -30.711 193.719 -5.970 -0.169 -0.473 C05 M9D 32 M9G C06 C11 C 0 1 Y N N 70.836 -30.620 192.432 -7.333 -0.382 0.061 C06 M9D 33 M9G C07 C12 C 0 1 Y N N 69.864 -29.671 192.113 -7.621 -0.075 1.393 C07 M9D 34 M9G C09 C13 C 0 1 Y N N 69.343 -29.636 190.823 -8.897 -0.277 1.884 C09 M9D 35 M9G C11 C14 C 0 1 Y N N 70.765 -31.486 190.174 -9.606 -1.089 -0.260 C11 M9D 36 M9G C12 C15 C 0 1 Y N N 71.282 -31.517 191.463 -8.336 -0.891 -0.764 C12 M9D 37 M9G F08 F1 F 0 1 N N N 69.421 -28.784 193.061 -6.656 0.418 2.199 F08 M9D 38 M9G N04 N1 N 0 1 Y N N 72.659 -31.079 193.969 -5.138 0.895 -0.206 N04 M9D 39 M9G N14 N2 N 0 1 Y N N 71.717 -30.699 195.901 -4.096 -0.432 -1.558 N14 M9D 40 M9G N15 N3 N 0 1 N N N 74.239 -30.721 197.285 -1.597 0.836 -1.232 N15 M9D 41 M9G H16 H16 H 0 1 N N N 79.742 -27.348 197.755 3.529 3.488 2.384 H4 02J 42 M9G H3 H3 H 0 1 N N N 81.123 -23.643 198.062 6.761 4.410 2.275 H6 02J 43 M9G H4 H4 H 0 1 N N N 81.738 -25.251 198.573 6.431 5.776 1.184 H6A 02J 44 M9G H5 H5 H 0 1 N N N 81.319 -24.955 196.851 5.387 5.494 2.598 H6B 02J 45 M9G H23 H23 H 0 1 N N N 70.997 -23.401 199.014 4.208 -4.484 1.702 H1 M6J 46 M9G H24 H24 H 0 1 N N N 69.443 -24.286 198.837 3.748 -5.669 0.439 H2 M6J 47 M9G H21 H21 H 0 1 N N N 68.750 -27.148 195.166 7.866 -2.647 -1.659 H3 M6J 48 M9G H18 H18 H 0 1 N N N 69.556 -27.341 200.047 4.311 -1.705 1.617 H4 M6J 49 M9G H15 H15 H 0 1 N N N 74.746 -29.175 199.452 0.772 0.098 -2.182 H9 M6J 50 M9G H6 H6 H 0 1 N N N 72.854 -27.233 198.024 1.153 -0.317 0.817 H10 M6J 51 M9G H7 H7 H 0 1 N N N 72.381 -28.821 198.719 0.072 -1.291 -0.209 H11 M6J 52 M9G H27 H27 H 0 1 N N N 72.114 -24.652 201.782 0.680 -2.960 1.210 H12 M6J 53 M9G H28 H28 H 0 1 N N N 70.878 -25.906 202.136 2.134 -2.632 2.201 H13 M6J 54 M9G H25 H25 H 0 1 N N N 70.440 -23.406 201.367 1.396 -5.206 0.702 H14 M6J 55 M9G H26 H26 H 0 1 N N N 69.323 -24.802 201.197 1.966 -5.024 2.395 H15 M6J 56 M9G H17 H17 H 0 1 N N N 71.885 -25.125 198.148 3.445 -4.008 -1.174 H16 M6J 57 M9G H22 H22 H 0 1 N N N 70.351 -25.588 196.206 5.721 -3.849 -1.790 H17 M6J 58 M9G H20 H20 H 0 1 N N N 67.545 -28.818 196.564 8.234 -0.974 0.110 H18 M6J 59 M9G H19 H19 H 0 1 N N N 67.954 -28.905 199.005 6.456 -0.503 1.748 H19 M6J 60 M9G H32 H32 H 0 1 N N N 75.094 -26.457 198.756 2.593 1.493 -1.826 H5 M6J 61 M9G H1 H1 H 0 1 N N N 69.384 -30.508 188.856 -10.880 -0.943 1.449 H1 M9D 62 M9G H2 H2 H 0 1 N N N 69.775 -30.164 195.149 -5.652 -1.918 -1.732 H2 M9D 63 M9G H8 H8 H 0 1 N N N 75.255 -33.157 196.764 -3.898 3.276 -1.703 H8 M9D 64 M9G H9 H9 H 0 1 N N N 73.464 -33.232 196.879 -2.138 3.366 -1.952 H9 M9D 65 M9G H10 H10 H 0 1 N N N 74.271 -33.431 195.287 -3.119 2.251 -2.933 H10 M9D 66 M9G H11 H11 H 0 1 N N N 75.070 -31.107 195.395 -2.683 2.058 0.082 H11 M9D 67 M9G H12 H12 H 0 1 N N N 68.588 -28.907 190.567 -9.122 -0.041 2.914 H12 M9D 68 M9G H13 H13 H 0 1 N N N 71.113 -32.186 189.429 -10.383 -1.483 -0.899 H13 M9D 69 M9G H14 H14 H 0 1 N N N 72.038 -32.245 191.717 -8.120 -1.130 -1.795 H14 M9D 70 M9G H29 H29 H 0 1 N N N 73.342 -31.322 193.280 -5.335 1.651 0.370 H29 M9D 71 M9G H31 H31 H 0 1 N N N 74.053 -31.203 198.141 -1.671 0.014 -1.743 H31 M9D 72 # # 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 M9G C10 C11 DOUB Y N 1 M9G C10 C09 SING Y N 2 M9G C13 C05 DOUB Y N 3 M9G C13 N14 SING Y N 4 M9G C20 O21 DOUB N N 5 M9G C20 N19 SING N N 6 M9G C20 C22 SING N N 7 M9G C22 C27 SING Y N 8 M9G C22 N23 DOUB Y N 9 M9G C26 C25 SING N N 10 M9G C28 C18 SING N N 11 M9G C28 C29 SING N N 12 M9G C01 C02 SING N N 13 M9G C02 C03 SING N N 14 M9G C02 N15 SING N N 15 M9G C03 N04 SING Y N 16 M9G C03 N14 DOUB Y N 17 M9G C05 C06 SING N N 18 M9G C05 N04 SING Y N 19 M9G C06 C12 DOUB Y N 20 M9G C06 C07 SING Y N 21 M9G C07 C09 DOUB Y N 22 M9G C07 F08 SING N N 23 M9G C11 C12 SING Y N 24 M9G C16 N15 SING N N 25 M9G C16 O17 DOUB N N 26 M9G C16 C18 SING N N 27 M9G C18 N19 SING N N 28 M9G C25 C27 DOUB Y N 29 M9G C25 O24 SING Y N 30 M9G C29 N30 SING N N 31 M9G C29 O41 DOUB N N 32 M9G C31 C32 SING N N 33 M9G C31 N30 SING N N 34 M9G C31 C38 SING N N 35 M9G C32 C37 DOUB Y N 36 M9G C32 C33 SING Y N 37 M9G C33 C34 DOUB Y N 38 M9G C34 C35 SING Y N 39 M9G C35 C36 DOUB Y N 40 M9G C36 C37 SING Y N 41 M9G C38 C39 SING N N 42 M9G C39 C40 SING N N 43 M9G C40 N30 SING N N 44 M9G N23 O24 SING Y N 45 M9G C10 H1 SING N N 46 M9G C13 H2 SING N N 47 M9G C26 H3 SING N N 48 M9G C26 H4 SING N N 49 M9G C26 H5 SING N N 50 M9G C28 H6 SING N N 51 M9G C28 H7 SING N N 52 M9G C01 H8 SING N N 53 M9G C01 H9 SING N N 54 M9G C01 H10 SING N N 55 M9G C02 H11 SING N N 56 M9G C09 H12 SING N N 57 M9G C11 H13 SING N N 58 M9G C12 H14 SING N N 59 M9G C18 H15 SING N N 60 M9G C27 H16 SING N N 61 M9G C31 H17 SING N N 62 M9G C33 H18 SING N N 63 M9G C34 H19 SING N N 64 M9G C35 H20 SING N N 65 M9G C36 H21 SING N N 66 M9G C37 H22 SING N N 67 M9G C38 H23 SING N N 68 M9G C38 H24 SING N N 69 M9G C39 H25 SING N N 70 M9G C39 H26 SING N N 71 M9G C40 H27 SING N N 72 M9G C40 H28 SING N N 73 M9G N04 H29 SING N N 74 M9G N15 H31 SING N N 75 M9G N19 H32 SING N N 76 # # 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 M9G SMILES ACDLabs 12.01 "c1c(onc1C(=O)NC(C(NC(C)c2nc(cn2)c3ccccc3F)=O)CC(N5CCCC5c4ccccc4)=O)C" M9G InChI InChI 1.03 "InChI=1S/C30H31FN6O4/c1-18-15-24(36-41-18)30(40)35-23(16-27(38)37-14-8-13-26(37)20-9-4-3-5-10-20)29(39)33-19(2)28-32-17-25(34-28)21-11-6-7-12-22(21)31/h3-7,9-12,15,17,19,23,26H,8,13-14,16H2,1-2H3,(H,32,34)(H,33,39)(H,35,40)/t19-,23-,26+/m0/s1" M9G InChIKey InChI 1.03 KYSUEPWILKTYPX-FPDDQMOCSA-N M9G SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc5F" M9G SMILES CACTVS 3.385 "C[CH](NC(=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)NC(=O)c3cc(C)on3)c4[nH]c(cn4)c5ccccc5F" M9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3)C(=O)N[C@@H](C)c4[nH]c(cn4)c5ccccc5F" M9G SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccccc3)C(=O)NC(C)c4[nH]c(cn4)c5ccccc5F" # # 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 M9G "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide" M9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-[[(1~{S})-1-[5-(2-fluorophenyl)-1~{H}-imidazol-2-yl]ethyl]amino]-1,4-bis(oxidanylidene)-4-[(2~{R})-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M9G "Create component" 2019-03-27 RCSB M9G "Initial release" 2019-10-09 RCSB ##