data_600 # _chem_comp.id 600 _chem_comp.name "6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H42 F2 N4 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-08-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 826.761 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 600 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Q6T _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 600 C1 C1 C 0 1 Y N N 21.523 31.616 49.434 -7.079 -3.379 -1.787 C1 600 1 600 C2 C2 C 0 1 Y N N 21.669 30.228 49.776 -6.280 -3.035 -2.861 C2 600 2 600 C3 C3 C 0 1 Y N N 22.781 29.776 50.547 -5.007 -2.541 -2.646 C3 600 3 600 C4 C4 C 0 1 Y N N 23.800 30.712 51.007 -4.532 -2.391 -1.357 C4 600 4 600 C5 C5 C 0 1 Y N N 23.612 32.132 50.630 -5.329 -2.741 -0.282 C5 600 5 600 C6 C6 C 0 1 Y N N 22.487 32.576 49.856 -6.603 -3.231 -0.497 C6 600 6 600 C10 C10 C 0 1 Y N N 24.453 31.252 55.367 -3.901 1.091 0.305 C10 600 7 600 C11 C11 C 0 1 Y N N 23.757 30.611 54.275 -4.182 0.382 -0.848 C11 600 8 600 C12 C12 C 0 1 Y N N 22.360 30.918 54.114 -5.465 0.381 -1.363 C12 600 9 600 C13 C13 C 0 1 Y N N 21.711 31.834 55.005 -6.469 1.080 -0.719 C13 600 10 600 C14 C14 C 0 1 Y N N 22.449 32.454 56.068 -6.188 1.788 0.434 C14 600 11 600 C15 C15 C 0 1 Y N N 23.816 32.145 56.237 -4.904 1.794 0.946 C15 600 12 600 C20 C20 C 0 1 Y N N 28.357 30.372 52.631 -0.203 -1.116 -2.304 C20 600 13 600 C21 C21 C 0 1 Y N N 27.342 31.312 53.080 -0.741 -2.195 -1.628 C21 600 14 600 C22 C22 C 0 1 Y N N 27.588 32.062 54.279 -0.001 -2.850 -0.659 C22 600 15 600 C23 C23 C 0 1 Y N N 28.795 31.911 55.008 1.279 -2.429 -0.364 C23 600 16 600 C24 C24 C 0 1 Y N N 29.813 30.994 54.559 1.827 -1.342 -1.042 C24 600 17 600 C25 C25 C 0 1 Y N N 29.568 30.229 53.365 1.075 -0.682 -2.013 C25 600 18 600 C30 C30 C 0 1 N N R 25.056 30.229 51.876 -3.144 -1.853 -1.123 C30 600 19 600 N31 N31 N 0 1 Y N N 25.844 29.197 51.071 -2.811 -1.964 0.300 N31 600 20 600 C32 C32 C 0 1 N N N 25.995 31.441 52.205 -2.139 -2.660 -1.946 C32 600 21 600 C35 C35 C 0 1 N N N 24.504 29.654 53.290 -3.089 -0.384 -1.547 C35 600 22 600 C40 C40 C 0 1 Y N N 27.374 28.439 47.151 -2.405 -5.021 3.026 C40 600 23 600 C41 C41 C 0 1 Y N N 27.520 27.595 48.297 -2.225 -3.705 3.333 C41 600 24 600 C42 C42 C 0 1 Y N N 26.967 27.970 49.514 -2.383 -2.727 2.342 C42 600 25 600 C43 C43 C 0 1 Y N N 26.210 29.230 49.669 -2.733 -3.120 1.039 C43 600 26 600 C44 C44 C 0 1 Y N N 26.061 30.083 48.521 -2.908 -4.468 0.744 C44 600 27 600 C45 C45 C 0 1 Y N N 26.639 29.687 47.253 -2.746 -5.409 1.736 C45 600 28 600 N46 N46 N 0 1 Y N N 26.918 27.428 50.740 -2.273 -1.383 2.348 N46 600 29 600 N47 N47 N 0 1 Y N N 26.278 28.080 51.725 -2.516 -0.910 1.177 N47 600 30 600 C52 C52 C 0 1 N N N 21.804 33.460 57.023 -7.282 2.554 1.134 C52 600 31 600 F53 F53 F 0 1 N N N 20.745 34.027 56.405 -8.492 1.864 1.001 F53 600 32 600 F54 F54 F 0 1 N N N 22.706 34.427 57.326 -6.966 2.683 2.490 F54 600 33 600 P55 P55 P 0 1 N N N 21.229 32.667 58.571 -7.440 4.208 0.386 P55 600 34 600 O56 O56 O 0 1 N N N 22.409 32.029 59.285 -6.090 5.046 0.647 O56 600 35 600 O57 O57 O 0 1 N N N 20.259 31.634 58.219 -7.681 4.060 -1.199 O57 600 36 600 O58 O58 O 0 1 N N N 20.640 33.774 59.430 -8.587 4.918 0.995 O58 600 37 600 C61 C61 C 0 1 Y N N 31.848 29.539 55.296 4.178 -1.810 -0.408 C61 600 38 600 C62 C62 C 0 1 Y N N 35.238 28.323 56.709 7.740 -1.782 0.495 C62 600 39 600 C63 C63 C 0 1 Y N N 33.963 28.283 56.064 6.499 -2.280 0.218 C63 600 40 600 C64 C64 C 0 1 Y N N 33.157 29.486 55.932 5.476 -1.370 -0.113 C64 600 41 600 C65 C65 C 0 1 Y N N 33.723 30.758 56.475 5.773 0.016 -0.145 C65 600 42 600 N66 N66 N 0 1 Y N N 34.959 30.721 57.087 7.009 0.437 0.142 N66 600 43 600 C67 C67 C 0 1 Y N N 35.719 29.614 57.226 7.964 -0.407 0.445 C67 600 44 600 C68 C68 C 0 1 Y N N 31.167 30.825 55.238 3.203 -0.884 -0.728 C68 600 45 600 C69 C69 C 0 1 Y N N 31.753 31.995 55.764 3.505 0.486 -0.758 C69 600 46 600 C70 C70 C 0 1 Y N N 32.999 31.975 56.377 4.757 0.932 -0.475 C70 600 47 600 P79 P79 P 0 1 N N N 33.606 33.547 56.982 5.118 2.709 -0.522 P79 600 48 600 O80 O80 O 0 1 N N N 33.420 33.611 58.494 4.852 3.349 0.931 O80 600 49 600 O81 O81 O 0 1 N N N 32.913 34.643 56.333 6.659 2.932 -0.933 O81 600 50 600 O82 O82 O 0 1 N N N 35.104 33.606 56.692 4.242 3.364 -1.518 O82 600 51 600 C76 C76 C 0 1 N N N 36.346 28.707 59.812 10.203 -1.296 2.339 C76 600 52 600 O77 O77 O 0 1 N N N 37.196 29.340 59.111 10.240 -0.971 0.948 O77 600 53 600 C71 C71 C 0 1 N N S 36.947 29.787 57.918 9.340 0.123 0.755 C71 600 54 600 C72 C72 C 0 1 N N N 37.842 29.502 56.741 9.829 0.986 -0.410 C72 600 55 600 C73 C73 C 0 1 N N N 38.225 29.614 55.340 11.200 1.573 -0.071 C73 600 56 600 C74 C74 C 0 1 N N N 38.387 30.958 54.661 11.762 2.298 -1.295 C74 600 57 600 C75 C75 C 0 1 N N N 39.511 28.783 55.198 11.058 2.563 1.088 C75 600 58 600 H1 H1 H 0 1 N N N 20.657 31.950 48.838 -8.073 -3.764 -1.955 H1 600 59 600 H2 H2 H 0 1 N N N 20.914 29.497 49.441 -6.652 -3.151 -3.869 H2 600 60 600 H3 H3 H 0 1 N N N 22.853 28.702 50.788 -4.384 -2.271 -3.486 H3 600 61 600 H5 H5 H 0 1 N N N 24.345 32.896 50.941 -4.957 -2.625 0.725 H5 600 62 600 H6 H6 H 0 1 N N N 22.365 33.639 49.589 -7.227 -3.500 0.343 H6 600 63 600 H10 H10 H 0 1 N N N 25.523 31.050 55.545 -2.898 1.095 0.706 H10 600 64 600 H12 H12 H 0 1 N N N 21.782 30.447 53.301 -5.685 -0.172 -2.264 H12 600 65 600 H13 H13 H 0 1 N N N 20.640 32.063 54.872 -7.472 1.075 -1.119 H13 600 66 600 H15 H15 H 0 1 N N N 24.392 32.606 57.057 -4.685 2.347 1.848 H15 600 67 600 H20 H20 H 0 1 N N N 28.207 29.761 51.725 -0.785 -0.608 -3.059 H20 600 68 600 H22 H22 H 0 1 N N N 26.830 32.773 54.650 -0.426 -3.693 -0.134 H22 600 69 600 H23 H23 H 0 1 N N N 28.942 32.507 55.924 1.856 -2.941 0.392 H23 600 70 600 H25 H25 H 0 1 N N N 30.327 29.515 53.003 1.494 0.161 -2.541 H25 600 71 600 H321 1H32 H 0 0 N N N 26.276 31.914 51.235 -2.337 -2.513 -3.008 H321 600 72 600 H322 2H32 H 0 0 N N N 25.365 32.227 52.683 -2.235 -3.718 -1.702 H322 600 73 600 H351 1H35 H 0 0 N N N 23.850 28.775 53.085 -2.120 0.036 -1.275 H351 600 74 600 H352 2H35 H 0 0 N N N 25.352 29.176 53.834 -3.227 -0.312 -2.625 H352 600 75 600 H40 H40 H 0 1 N N N 27.826 28.129 46.194 -2.281 -5.771 3.793 H40 600 76 600 H41 H41 H 0 1 N N N 28.068 26.639 48.241 -1.959 -3.416 4.340 H41 600 77 600 H44 H44 H 0 1 N N N 25.508 31.033 48.612 -3.173 -4.775 -0.257 H44 600 78 600 H45 H45 H 0 1 N N N 26.520 30.334 46.368 -2.885 -6.456 1.510 H45 600 79 600 H56 H56 H 0 1 N N N 22.111 31.618 60.088 -6.215 5.913 0.236 H56 600 80 600 H57 H57 H 0 1 N N N 19.961 31.223 59.022 -6.950 3.529 -1.545 H57 600 81 600 H61 H61 H 0 1 N N N 31.386 28.632 54.871 3.943 -2.864 -0.387 H61 600 82 600 H62 H62 H 0 1 N N N 35.827 27.395 56.804 8.547 -2.452 0.752 H62 600 83 600 H63 H63 H 0 1 N N N 33.600 27.320 55.667 6.307 -3.342 0.251 H63 600 84 600 H69 H69 H 0 1 N N N 31.219 32.958 55.694 2.732 1.197 -1.011 H69 600 85 600 H80 H80 H 0 1 N N N 33.742 34.445 58.815 5.442 2.895 1.549 H80 600 86 600 H81 H81 H 0 1 N N N 33.235 35.477 56.654 6.809 3.887 -0.947 H81 600 87 600 H761 1H76 H 0 0 N N N 35.991 27.844 59.202 10.516 -0.430 2.923 H761 600 88 600 H762 2H76 H 0 0 N N N 36.560 28.323 60.837 9.188 -1.576 2.620 H762 600 89 600 H763 3H76 H 0 0 N N N 35.434 29.344 59.881 10.877 -2.129 2.535 H763 600 90 600 H71 H71 H 0 1 N N N 37.064 30.765 58.440 9.302 0.726 1.662 H71 600 91 600 H721 1H72 H 0 0 N N N 37.826 28.389 56.805 9.908 0.372 -1.308 H721 600 92 600 H722 2H72 H 0 0 N N N 38.799 29.859 57.188 9.120 1.795 -0.585 H722 600 93 600 H73 H73 H 0 1 N N N 37.327 29.257 54.784 11.878 0.770 0.219 H73 600 94 600 H741 1H74 H 0 0 N N N 39.110 31.558 55.261 11.781 1.615 -2.145 H741 600 95 600 H742 2H74 H 0 0 N N N 38.680 31.044 53.589 11.131 3.154 -1.532 H742 600 96 600 H743 3H74 H 0 0 N N N 37.439 31.528 54.802 12.774 2.640 -1.082 H743 600 97 600 H751 1H75 H 0 0 N N N 39.406 27.731 55.551 10.658 2.046 1.960 H751 600 98 600 H752 2H75 H 0 0 N N N 39.804 28.869 54.126 12.035 2.981 1.330 H752 600 99 600 H753 3H75 H 0 0 N N N 40.318 29.080 55.908 10.381 3.366 0.798 H753 600 100 # 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 600 C1 C2 DOUB Y N 1 600 C1 C6 SING Y N 2 600 C1 H1 SING N N 3 600 C2 C3 SING Y N 4 600 C2 H2 SING N N 5 600 C3 C4 DOUB Y N 6 600 C3 H3 SING N N 7 600 C4 C5 SING Y N 8 600 C4 C30 SING N N 9 600 C5 C6 DOUB Y N 10 600 C5 H5 SING N N 11 600 C6 H6 SING N N 12 600 C10 C11 DOUB Y N 13 600 C10 C15 SING Y N 14 600 C10 H10 SING N N 15 600 C11 C12 SING Y N 16 600 C11 C35 SING N N 17 600 C12 C13 DOUB Y N 18 600 C12 H12 SING N N 19 600 C13 C14 SING Y N 20 600 C13 H13 SING N N 21 600 C14 C15 DOUB Y N 22 600 C14 C52 SING N N 23 600 C15 H15 SING N N 24 600 C20 C21 DOUB Y N 25 600 C20 C25 SING Y N 26 600 C20 H20 SING N N 27 600 C21 C22 SING Y N 28 600 C21 C32 SING N N 29 600 C22 C23 DOUB Y N 30 600 C22 H22 SING N N 31 600 C23 C24 SING Y N 32 600 C23 H23 SING N N 33 600 C24 C25 DOUB Y N 34 600 C24 C68 SING Y N 35 600 C25 H25 SING N N 36 600 C30 N31 SING N N 37 600 C30 C32 SING N N 38 600 C30 C35 SING N N 39 600 N31 C43 SING Y N 40 600 N31 N47 SING Y N 41 600 C32 H321 SING N N 42 600 C32 H322 SING N N 43 600 C35 H351 SING N N 44 600 C35 H352 SING N N 45 600 C40 C41 DOUB Y N 46 600 C40 C45 SING Y N 47 600 C40 H40 SING N N 48 600 C41 C42 SING Y N 49 600 C41 H41 SING N N 50 600 C42 C43 DOUB Y N 51 600 C42 N46 SING Y N 52 600 C43 C44 SING Y N 53 600 C44 C45 DOUB Y N 54 600 C44 H44 SING N N 55 600 C45 H45 SING N N 56 600 N46 N47 DOUB Y N 57 600 C52 F53 SING N N 58 600 C52 F54 SING N N 59 600 C52 P55 SING N N 60 600 P55 O56 SING N N 61 600 P55 O57 SING N N 62 600 P55 O58 DOUB N N 63 600 O56 H56 SING N N 64 600 O57 H57 SING N N 65 600 C61 C64 DOUB Y N 66 600 C61 C68 SING Y N 67 600 C61 H61 SING N N 68 600 C62 C63 DOUB Y N 69 600 C62 C67 SING Y N 70 600 C62 H62 SING N N 71 600 C63 C64 SING Y N 72 600 C63 H63 SING N N 73 600 C64 C65 SING Y N 74 600 C65 N66 SING Y N 75 600 C65 C70 DOUB Y N 76 600 N66 C67 DOUB Y N 77 600 C67 C71 SING N N 78 600 C68 C69 DOUB Y N 79 600 C69 C70 SING Y N 80 600 C69 H69 SING N N 81 600 C70 P79 SING N N 82 600 P79 O80 SING N N 83 600 P79 O81 SING N N 84 600 P79 O82 DOUB N N 85 600 O80 H80 SING N N 86 600 O81 H81 SING N N 87 600 C76 O77 SING N N 88 600 C76 H761 SING N N 89 600 C76 H762 SING N N 90 600 C76 H763 SING N N 91 600 O77 C71 SING N N 92 600 C71 C72 SING N N 93 600 C71 H71 SING N N 94 600 C72 C73 SING N N 95 600 C72 H721 SING N N 96 600 C72 H722 SING N N 97 600 C73 C74 SING N N 98 600 C73 C75 SING N N 99 600 C73 H73 SING N N 100 600 C74 H741 SING N N 101 600 C74 H742 SING N N 102 600 C74 H743 SING N N 103 600 C75 H751 SING N N 104 600 C75 H752 SING N N 105 600 C75 H753 SING N N 106 # 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 600 SMILES ACDLabs 10.04 "O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O)C(OC)CC(C)C" 600 SMILES_CANONICAL CACTVS 3.341 "CO[C@@H](CC(C)C)c1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3" 600 SMILES CACTVS 3.341 "CO[CH](CC(C)C)c1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3" 600 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](c1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)C[C@@](Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6)OC" 600 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(c1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)CC(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6)OC" 600 InChI InChI 1.03 ;InChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)/t39-,42+/m0/s1 ; 600 InChIKey InChI 1.03 USHZWXCUJLENMD-KWLHKINFSA-N # 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 600 "SYSTEMATIC NAME" ACDLabs 10.04 "(6-{4-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]phenyl}-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl)phosphonic acid" 600 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[4-[(2R)-2-(benzotriazol-1-yl)-3-[4-[2-[(1S)-1-methoxy-3-methyl-butyl]-8-phosphono-quinolin-6-yl]phenyl]-2-phenyl-propyl]phenyl]-difluoro-methyl]phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 600 "Create component" 2003-08-19 RCSB 600 "Modify aromatic_flag" 2011-06-04 RCSB 600 "Modify descriptor" 2011-06-04 RCSB #