data_7AS # _chem_comp.id 7AS _chem_comp.name ;4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl }-L-leucinamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 F4 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "covalently linked Odanacatib" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 527.575 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AS _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 5TDI _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 7AS C17 C1 C 0 1 Y N N 2.751 -2.620 -17.387 -0.244 -0.468 1.708 C17 7AS 1 7AS C10 C2 C 0 1 N N N 3.476 4.001 -15.939 6.748 3.225 1.176 C10 7AS 2 7AS C18 C3 C 0 1 Y N N 3.808 -3.488 -17.143 -1.576 -0.146 1.543 C18 7AS 3 7AS C19 C4 C 0 1 Y N N 5.136 -3.031 -17.313 -2.224 -0.458 0.350 C19 7AS 4 7AS C12 C5 C 0 1 N N N 1.564 4.633 -14.349 4.219 3.133 1.759 C12 7AS 5 7AS C11 C6 C 0 1 N N N 2.674 5.071 -16.624 5.979 3.603 -0.092 C11 7AS 6 7AS C15 C7 C 0 1 N N S 1.815 -0.378 -18.088 1.903 -1.445 0.874 C15 7AS 7 7AS C16 C8 C 0 1 Y N N 2.990 -1.296 -17.799 0.449 -1.095 0.688 C16 7AS 8 7AS C01 C9 C 0 1 N N N -2.532 0.262 -17.843 4.300 1.210 -2.255 C01 7AS 9 7AS C02 C10 C 0 1 N N N -2.254 -0.041 -16.363 4.256 -0.294 -2.530 C02 7AS 10 7AS C03 C11 C 0 1 N N N -2.042 -1.509 -16.130 5.046 -0.604 -3.803 C03 7AS 11 7AS C04 C12 C 0 1 N N N -1.065 0.742 -15.858 4.875 -1.046 -1.350 C04 7AS 12 7AS C05 C13 C 0 1 N N S 0.205 0.877 -16.712 4.029 -0.813 -0.096 C05 7AS 13 7AS C06 C14 C 0 1 N N N 1.194 1.801 -16.013 4.100 0.641 0.294 C06 7AS 14 7AS O07 O1 O 0 1 N N N 2.006 1.336 -15.205 3.082 1.292 0.392 O07 7AS 15 7AS N08 N1 N 0 1 N N N 1.138 3.108 -16.301 5.294 1.216 0.536 N08 7AS 16 7AS C09 C15 C 0 1 N N N 1.997 4.106 -15.686 5.363 2.630 0.915 C09 7AS 17 7AS N13 N2 N 0 1 N N N 2.134 5.657 -13.733 3.213 3.695 1.203 N13 7AS 18 7AS N14 N3 N 0 1 N N N 0.781 -0.461 -17.068 2.634 -1.179 -0.372 N14 7AS 19 7AS C20 C16 C 0 1 Y N N 5.378 -1.704 -17.734 -1.522 -1.096 -0.672 C20 7AS 20 7AS C21 C17 C 0 1 Y N N 4.317 -0.841 -17.973 -0.188 -1.403 -0.501 C21 7AS 21 7AS C22 C18 C 0 1 Y N N 6.277 -3.953 -17.072 -3.656 -0.115 0.167 C22 7AS 22 7AS C23 C19 C 0 1 Y N N 6.184 -5.001 -16.120 -4.304 -0.428 -1.026 C23 7AS 23 7AS C24 C20 C 0 1 Y N N 7.246 -5.853 -15.913 -5.636 -0.106 -1.190 C24 7AS 24 7AS C25 C21 C 0 1 Y N N 8.418 -5.697 -16.668 -6.328 0.525 -0.173 C25 7AS 25 7AS C26 C22 C 0 1 Y N N 8.521 -4.686 -17.606 -5.690 0.838 1.014 C26 7AS 26 7AS C27 C23 C 0 1 Y N N 7.451 -3.829 -17.813 -4.359 0.517 1.191 C27 7AS 27 7AS S28 S1 S 0 1 N N N 9.797 -6.768 -16.424 -8.028 0.933 -0.389 S28 7AS 28 7AS O29 O2 O 0 1 N N N 10.575 -6.760 -17.657 -8.236 2.040 0.477 O29 7AS 29 7AS O30 O3 O 0 1 N N N 9.321 -8.039 -15.925 -8.180 1.066 -1.796 O30 7AS 30 7AS C31 C24 C 0 1 N N N 10.704 -5.944 -15.163 -8.924 -0.525 0.213 C31 7AS 31 7AS C32 C25 C 0 1 N N N 1.257 -0.645 -19.465 2.029 -2.927 1.233 C32 7AS 32 7AS F33 F1 F 0 1 N N N 2.230 -0.650 -20.376 1.596 -3.707 0.154 F33 7AS 33 7AS F34 F2 F 0 1 N N N 0.339 0.216 -19.801 3.366 -3.226 1.517 F34 7AS 34 7AS F35 F3 F 0 1 N N N 0.689 -1.886 -19.491 1.240 -3.204 2.354 F35 7AS 35 7AS F36 F4 F 0 1 N N N -3.327 0.357 -15.633 2.927 -0.700 -2.695 F36 7AS 36 7AS H1 H1 H 0 1 N N N 1.736 -2.965 -17.259 0.258 -0.226 2.632 H1 7AS 37 7AS H2 H2 H 0 1 N N N 3.876 3.157 -16.520 7.608 2.565 1.065 H2 7AS 38 7AS H3 H3 H 0 1 N N N 4.190 4.271 -15.147 6.832 3.980 1.958 H3 7AS 39 7AS H4 H4 H 0 1 N N N 3.618 -4.503 -16.826 -2.116 0.348 2.338 H4 7AS 40 7AS H5 H5 H 0 1 N Y N 0.735 4.146 -13.858 4.249 3.019 2.832 H5 7AS 41 7AS H6 H6 H 0 1 N N N 2.800 6.124 -16.333 5.558 4.607 -0.144 H6 7AS 42 7AS H7 H7 H 0 1 N N N 2.486 5.010 -17.706 6.334 3.191 -1.037 H7 7AS 43 7AS H8 H8 H 0 1 N N N 2.203 0.651 -18.090 2.322 -0.840 1.678 H8 7AS 44 7AS H9 H9 H 0 1 N N N -2.682 1.344 -17.975 4.031 1.753 -3.162 H9 7AS 45 7AS H10 H10 H 0 1 N N N -1.676 -0.066 -18.451 3.594 1.456 -1.462 H10 7AS 46 7AS H11 H11 H 0 1 N N N -3.437 -0.275 -18.163 5.306 1.494 -1.947 H11 7AS 47 7AS H12 H12 H 0 1 N N N -1.846 -1.687 -15.062 6.081 -0.289 -3.674 H12 7AS 48 7AS H13 H13 H 0 1 N N N -2.943 -2.062 -16.435 5.014 -1.676 -3.998 H13 7AS 49 7AS H14 H14 H 0 1 N N N -1.182 -1.854 -16.723 4.604 -0.069 -4.643 H14 7AS 50 7AS H15 H15 H 0 1 N N N -0.759 0.273 -14.911 4.906 -2.112 -1.574 H15 7AS 51 7AS H16 H16 H 0 1 N N N -1.422 1.764 -15.662 5.888 -0.682 -1.178 H16 7AS 52 7AS H17 H17 H 0 1 N N N -0.090 1.369 -17.651 4.411 -1.428 0.719 H17 7AS 53 7AS H18 H18 H 0 1 N N N 0.468 3.414 -16.977 6.109 0.695 0.458 H18 7AS 54 7AS H19 H19 H 0 1 N N N 1.701 5.853 -12.853 2.477 4.018 1.745 H19 7AS 55 7AS H20 H20 H 0 1 N N N 0.044 -1.046 -17.407 2.584 -1.970 -0.996 H20 7AS 56 7AS H22 H22 H 0 1 N N N 6.393 -1.360 -17.870 -2.019 -1.341 -1.599 H22 7AS 57 7AS H23 H23 H 0 1 N N N 4.505 0.174 -18.291 0.359 -1.893 -1.293 H23 7AS 58 7AS H24 H24 H 0 1 N N N 5.274 -5.131 -15.554 -3.764 -0.921 -1.821 H24 7AS 59 7AS H25 H25 H 0 1 N N N 7.177 -6.637 -15.173 -6.139 -0.348 -2.115 H25 7AS 60 7AS H26 H26 H 0 1 N N N 9.431 -4.565 -18.175 -6.235 1.332 1.805 H26 7AS 61 7AS H27 H27 H 0 1 N N N 7.528 -3.053 -18.560 -3.862 0.762 2.118 H27 7AS 62 7AS H28 H28 H 0 1 N N N 10.121 -5.947 -14.230 -8.677 -0.695 1.261 H28 7AS 63 7AS H29 H29 H 0 1 N N N 11.660 -6.463 -15.000 -9.997 -0.358 0.115 H29 7AS 64 7AS H30 H30 H 0 1 N N N 10.899 -4.906 -15.470 -8.636 -1.396 -0.375 H30 7AS 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 7AS F33 C32 SING N N 1 7AS F34 C32 SING N N 2 7AS F35 C32 SING N N 3 7AS C32 C15 SING N N 4 7AS C15 C16 SING N N 5 7AS C15 N14 SING N N 6 7AS C21 C16 DOUB Y N 7 7AS C21 C20 SING Y N 8 7AS C01 C02 SING N N 9 7AS C27 C26 DOUB Y N 10 7AS C27 C22 SING Y N 11 7AS C16 C17 SING Y N 12 7AS C20 C19 DOUB Y N 13 7AS O29 S28 DOUB N N 14 7AS C26 C25 SING Y N 15 7AS C17 C18 DOUB Y N 16 7AS C19 C18 SING Y N 17 7AS C19 C22 SING N N 18 7AS C22 C23 DOUB Y N 19 7AS N14 C05 SING N N 20 7AS C05 C06 SING N N 21 7AS C05 C04 SING N N 22 7AS C25 S28 SING N N 23 7AS C25 C24 DOUB Y N 24 7AS C11 C10 SING N N 25 7AS C11 C09 SING N N 26 7AS S28 O30 DOUB N N 27 7AS S28 C31 SING N N 28 7AS C02 C03 SING N N 29 7AS C02 C04 SING N N 30 7AS C02 F36 SING N N 31 7AS N08 C06 SING N N 32 7AS N08 C09 SING N N 33 7AS C23 C24 SING Y N 34 7AS C06 O07 DOUB N N 35 7AS C10 C09 SING N N 36 7AS C09 C12 SING N N 37 7AS C12 N13 DOUB N N 38 7AS C17 H1 SING N N 39 7AS C10 H2 SING N N 40 7AS C10 H3 SING N N 41 7AS C18 H4 SING N N 42 7AS C12 H5 SING N N 43 7AS C11 H6 SING N N 44 7AS C11 H7 SING N N 45 7AS C15 H8 SING N N 46 7AS C01 H9 SING N N 47 7AS C01 H10 SING N N 48 7AS C01 H11 SING N N 49 7AS C03 H12 SING N N 50 7AS C03 H13 SING N N 51 7AS C03 H14 SING N N 52 7AS C04 H15 SING N N 53 7AS C04 H16 SING N N 54 7AS C05 H17 SING N N 55 7AS N08 H18 SING N N 56 7AS N13 H19 SING N N 57 7AS N14 H20 SING N N 58 7AS C20 H22 SING N N 59 7AS C21 H23 SING N N 60 7AS C23 H24 SING N N 61 7AS C24 H25 SING N N 62 7AS C26 H26 SING N N 63 7AS C27 H27 SING N N 64 7AS C31 H28 SING N N 65 7AS C31 H29 SING N N 66 7AS C31 H30 SING N N 67 # # 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 7AS SMILES ACDLabs 12.01 "c2cc(c1ccc(S(=O)(C)=O)cc1)ccc2C(NC(CC(C)(C)F)C(=O)NC3(CC3)[C@H]=N)C(F)(F)F" 7AS InChI InChI 1.03 "InChI=1S/C25H29F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,15,20-21,30-31H,12-14H2,1-3H3,(H,32,33)/b30-15-/t20-,21-/m0/s1" 7AS InChIKey InChI 1.03 ZVRLJSQZXQQABF-OLOBTLGRSA-N 7AS SMILES_CANONICAL CACTVS 3.385 "CC(C)(F)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C=N" 7AS SMILES CACTVS 3.385 "CC(C)(F)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C=N" 7AS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C\C1(CC1)NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F" 7AS SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(CC(C(=O)NC1(CC1)C=N)NC(c2ccc(cc2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F)F" # # 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 7AS "SYSTEMATIC NAME" ACDLabs 12.01 "4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl}-L-leucinamide" 7AS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-4-fluoranyl-~{N}-[1-(iminomethyl)cyclopropyl]-4-methyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AS "Create component" 2016-09-26 RCSB 7AS "Initial release" 2017-01-25 RCSB 7AS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7AS _pdbx_chem_comp_synonyms.name "covalently linked Odanacatib" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##