data_4F5 # _chem_comp.id 4F5 _chem_comp.name "N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 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 2015-03-15 _chem_comp.pdbx_modified_date 2015-07-31 _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 504.604 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4F5 _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 4YOG _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 4F5 C10 C1 C 0 1 N N N 47.943 10.687 -20.064 6.942 -3.648 0.705 C10 4F5 1 4F5 C12 C2 C 0 1 Y N N 46.534 8.050 -23.556 3.118 -2.010 -0.440 C12 4F5 2 4F5 C13 C3 C 0 1 Y N N 46.321 7.156 -24.626 1.967 -1.319 -0.762 C13 4F5 3 4F5 C14 C4 C 0 1 N N R 47.620 4.685 -26.686 0.097 1.221 -0.750 C14 4F5 4 4F5 C15 C5 C 0 1 N N N 47.593 5.681 -27.859 -0.474 2.287 0.149 C15 4F5 5 4F5 C17 C6 C 0 1 N N N 47.780 8.161 -28.579 -1.428 4.501 0.501 C17 4F5 6 4F5 O01 O1 O 0 1 N N N 45.217 3.583 -26.896 -1.271 -1.631 0.856 O01 4F5 7 4F5 C02 C7 C 0 1 N N N 45.319 4.301 -25.920 -1.198 -0.602 0.218 C02 4F5 8 4F5 N03 N1 N 0 1 N N N 46.573 4.954 -25.696 0.008 -0.080 -0.082 N03 4F5 9 4F5 C04 C8 C 0 1 Y N N 46.807 5.850 -24.574 1.176 -0.781 0.244 C04 4F5 10 4F5 C05 C9 C 0 1 Y N N 47.515 5.435 -23.450 1.542 -0.939 1.575 C05 4F5 11 4F5 C06 C10 C 0 1 Y N N 47.735 6.323 -22.388 2.693 -1.630 1.896 C06 4F5 12 4F5 C07 C11 C 0 1 Y N N 47.248 7.639 -22.440 3.484 -2.168 0.890 C07 4F5 13 4F5 N08 N2 N 0 1 N N N 47.493 8.514 -21.315 4.649 -2.874 1.217 N08 4F5 14 4F5 C09 C12 C 0 1 N N N 47.695 9.935 -21.370 5.726 -2.810 0.408 C09 4F5 15 4F5 O11 O2 O 0 1 N N N 47.674 10.563 -22.413 5.715 -2.077 -0.558 O11 4F5 16 4F5 N16 N3 N 0 1 N N N 47.808 7.097 -27.597 -0.873 3.464 -0.372 N16 4F5 17 4F5 C18 C13 C 0 1 N N N 46.346 8.434 -28.975 -1.798 5.728 -0.335 C18 4F5 18 4F5 C19 C14 C 0 1 N N N 48.580 7.856 -29.808 -2.679 3.963 1.199 C19 4F5 19 4F5 C20 C15 C 0 1 N N N 48.343 9.395 -27.933 -0.388 4.894 1.552 C20 4F5 20 4F5 O21 O3 O 0 1 N N N 47.345 5.261 -28.983 -0.576 2.085 1.340 O21 4F5 21 4F5 C22 C16 C 0 1 Y N N 48.928 4.313 -25.995 1.541 1.535 -1.047 C22 4F5 22 4F5 C23 C17 C 0 1 Y N N 50.025 5.187 -25.713 2.490 1.500 -0.110 C23 4F5 23 4F5 S24 S1 S 0 1 Y N N 51.171 4.368 -24.928 4.041 1.922 -0.826 S24 4F5 24 4F5 C25 C18 C 0 1 Y N N 50.501 2.911 -24.817 3.290 2.128 -2.403 C25 4F5 25 4F5 C26 C19 C 0 1 Y N N 49.211 2.922 -25.432 1.984 1.875 -2.313 C26 4F5 26 4F5 C27 C20 C 0 1 N N N 44.127 4.470 -24.992 -2.454 0.093 -0.238 C27 4F5 27 4F5 N28 N4 N 0 1 Y N N 42.989 3.862 -25.657 -3.624 -0.668 0.211 N28 4F5 28 4F5 C29 C21 C 0 1 Y N N 42.116 4.526 -26.521 -4.258 -1.679 -0.470 C29 4F5 29 4F5 C30 C22 C 0 1 Y N N 42.034 5.865 -26.970 -4.055 -2.289 -1.703 C30 4F5 30 4F5 C31 C23 C 0 1 Y N N 41.009 6.235 -27.844 -4.891 -3.306 -2.107 C31 4F5 31 4F5 C32 C24 C 0 1 Y N N 40.066 5.279 -28.273 -5.934 -3.725 -1.291 C32 4F5 32 4F5 C33 C25 C 0 1 Y N N 40.142 3.964 -27.832 -6.150 -3.139 -0.079 C33 4F5 33 4F5 C34 C26 C 0 1 Y N N 41.182 3.582 -26.943 -5.314 -2.103 0.356 C34 4F5 34 4F5 N35 N5 N 0 1 Y N N 41.528 2.387 -26.334 -5.282 -1.353 1.476 N35 4F5 35 4F5 N36 N6 N 0 1 Y N N 42.623 2.585 -25.568 -4.312 -0.511 1.423 N36 4F5 36 4F5 H1 H1 H 0 1 N N N 48.075 11.758 -20.276 6.667 -4.703 0.694 H1 4F5 37 4F5 H2 H2 H 0 1 N N N 47.082 10.549 -19.393 7.704 -3.464 -0.053 H2 4F5 38 4F5 H3 H3 H 0 1 N N N 48.851 10.295 -19.582 7.334 -3.385 1.687 H3 4F5 39 4F5 H4 H4 H 0 1 N N N 46.141 9.055 -23.606 3.731 -2.432 -1.223 H4 4F5 40 4F5 H5 H5 H 0 1 N N N 45.775 7.487 -25.497 1.683 -1.196 -1.797 H5 4F5 41 4F5 H6 H6 H 0 1 N N N 47.304 3.740 -27.153 -0.467 1.190 -1.682 H6 4F5 42 4F5 H7 H7 H 0 1 N N N 47.896 4.426 -23.396 0.927 -0.521 2.358 H7 4F5 43 4F5 H8 H8 H 0 1 N N N 48.285 5.991 -21.520 2.978 -1.752 2.931 H8 4F5 44 4F5 H9 H9 H 0 1 N N N 47.525 8.088 -20.411 4.681 -3.409 2.025 H9 4F5 45 4F5 H10 H10 H 0 1 N N N 47.992 7.360 -26.650 -0.791 3.626 -1.325 H10 4F5 46 4F5 H11 H11 H 0 1 N N N 45.753 8.659 -28.076 -0.907 6.111 -0.832 H11 4F5 47 4F5 H12 H12 H 0 1 N N N 46.312 9.294 -29.661 -2.539 5.448 -1.083 H12 4F5 48 4F5 H13 H13 H 0 1 N N N 45.929 7.548 -29.477 -2.212 6.499 0.315 H13 4F5 49 4F5 H14 H14 H 0 1 N N N 49.624 7.656 -29.526 -3.093 4.734 1.849 H14 4F5 50 4F5 H15 H15 H 0 1 N N N 48.160 6.971 -30.309 -3.421 3.683 0.451 H15 4F5 51 4F5 H16 H16 H 0 1 N N N 48.543 8.716 -30.492 -2.416 3.089 1.795 H16 4F5 52 4F5 H17 H17 H 0 1 N N N 47.765 9.632 -27.028 0.503 5.278 1.055 H17 4F5 53 4F5 H18 H18 H 0 1 N N N 49.394 9.219 -27.661 -0.801 5.666 2.202 H18 4F5 54 4F5 H19 H19 H 0 1 N N N 48.282 10.238 -28.637 -0.124 4.020 2.147 H19 4F5 55 4F5 H20 H20 H 0 1 N N N 50.077 6.231 -25.983 2.331 1.252 0.928 H20 4F5 56 4F5 H21 H21 H 0 1 N N N 50.958 2.052 -24.348 3.809 2.411 -3.307 H21 4F5 57 4F5 H22 H22 H 0 1 N N N 48.540 2.077 -25.490 1.320 1.936 -3.164 H22 4F5 58 4F5 H23 H23 H 0 1 N N N 44.319 3.966 -24.033 -2.489 1.096 0.185 H23 4F5 59 4F5 H24 H24 H 0 1 N N N 43.935 5.538 -24.813 -2.459 0.157 -1.326 H24 4F5 60 4F5 H25 H25 H 0 1 N N N 42.758 6.595 -26.640 -3.245 -1.967 -2.341 H25 4F5 61 4F5 H26 H26 H 0 1 N N N 40.939 7.255 -28.192 -4.734 -3.781 -3.064 H26 4F5 62 4F5 H27 H27 H 0 1 N N N 39.277 5.572 -28.951 -6.582 -4.524 -1.622 H27 4F5 63 4F5 H28 H28 H 0 1 N N N 39.415 3.237 -28.163 -6.965 -3.474 0.545 H28 4F5 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 4F5 C19 C17 SING N N 1 4F5 O21 C15 DOUB N N 2 4F5 C18 C17 SING N N 3 4F5 C17 C20 SING N N 4 4F5 C17 N16 SING N N 5 4F5 C32 C31 DOUB Y N 6 4F5 C32 C33 SING Y N 7 4F5 C15 N16 SING N N 8 4F5 C15 C14 SING N N 9 4F5 C31 C30 SING Y N 10 4F5 C33 C34 DOUB Y N 11 4F5 C30 C29 DOUB Y N 12 4F5 C34 C29 SING Y N 13 4F5 C34 N35 SING Y N 14 4F5 O01 C02 DOUB N N 15 4F5 C14 C22 SING N N 16 4F5 C14 N03 SING N N 17 4F5 C29 N28 SING Y N 18 4F5 N35 N36 DOUB Y N 19 4F5 C22 C23 DOUB Y N 20 4F5 C22 C26 SING Y N 21 4F5 C02 N03 SING N N 22 4F5 C02 C27 SING N N 23 4F5 C23 S24 SING Y N 24 4F5 N03 C04 SING N N 25 4F5 N28 N36 SING Y N 26 4F5 N28 C27 SING N N 27 4F5 C26 C25 DOUB Y N 28 4F5 S24 C25 SING Y N 29 4F5 C13 C04 DOUB Y N 30 4F5 C13 C12 SING Y N 31 4F5 C04 C05 SING Y N 32 4F5 C12 C07 DOUB Y N 33 4F5 C05 C06 DOUB Y N 34 4F5 C07 C06 SING Y N 35 4F5 C07 N08 SING N N 36 4F5 O11 C09 DOUB N N 37 4F5 C09 N08 SING N N 38 4F5 C09 C10 SING N N 39 4F5 C10 H1 SING N N 40 4F5 C10 H2 SING N N 41 4F5 C10 H3 SING N N 42 4F5 C12 H4 SING N N 43 4F5 C13 H5 SING N N 44 4F5 C14 H6 SING N N 45 4F5 C05 H7 SING N N 46 4F5 C06 H8 SING N N 47 4F5 N08 H9 SING N N 48 4F5 N16 H10 SING N N 49 4F5 C18 H11 SING N N 50 4F5 C18 H12 SING N N 51 4F5 C18 H13 SING N N 52 4F5 C19 H14 SING N N 53 4F5 C19 H15 SING N N 54 4F5 C19 H16 SING N N 55 4F5 C20 H17 SING N N 56 4F5 C20 H18 SING N N 57 4F5 C20 H19 SING N N 58 4F5 C23 H20 SING N N 59 4F5 C25 H21 SING N N 60 4F5 C26 H22 SING N N 61 4F5 C27 H23 SING N N 62 4F5 C27 H24 SING N N 63 4F5 C30 H25 SING N N 64 4F5 C31 H26 SING N N 65 4F5 C32 H27 SING N N 66 4F5 C33 H28 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 4F5 SMILES ACDLabs 12.01 "CC(Nc4ccc(N(C(c1cscc1)C(NC(C)(C)C)=O)C(=O)Cn2nnc3c2cccc3)cc4)=O" 4F5 InChI InChI 1.03 "InChI=1S/C26H28N6O3S/c1-17(33)27-19-9-11-20(12-10-19)32(23(34)15-31-22-8-6-5-7-21(22)29-30-31)24(18-13-14-36-16-18)25(35)28-26(2,3)4/h5-14,16,24H,15H2,1-4H3,(H,27,33)(H,28,35)/t24-/m1/s1" 4F5 InChIKey InChI 1.03 PJMHAMNPKRDQBR-XMMPIXPASA-N 4F5 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34" 4F5 SMILES CACTVS 3.385 "CC(=O)Nc1ccc(cc1)N([CH](C(=O)NC(C)(C)C)c2cscc2)C(=O)Cn3nnc4ccccc34" 4F5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1ccc(cc1)N([C@H](c2ccsc2)C(=O)NC(C)(C)C)C(=O)Cn3c4ccccc4nn3" 4F5 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)Nc1ccc(cc1)N(C(c2ccsc2)C(=O)NC(C)(C)C)C(=O)Cn3c4ccccc4nn3" # 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 4F5 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl]acetamide" 4F5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[(4-acetamidophenyl)-[2-(benzotriazol-1-yl)ethanoyl]amino]-N-tert-butyl-2-thiophen-3-yl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4F5 "Create component" 2015-03-15 RCSB 4F5 "Initial release" 2015-08-05 RCSB #