data_213 # _chem_comp.id 213 _chem_comp.name ;4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H29 F2 N3 O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-08-18 _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 675.555 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 213 _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 1Q6P _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 213 C1 C1 C 0 1 Y N N 21.441 31.486 49.362 -4.638 3.692 1.901 C1 213 1 213 C2 C2 C 0 1 Y N N 21.565 30.124 49.732 -3.815 3.291 2.937 C2 213 2 213 C3 C3 C 0 1 Y N N 22.644 29.700 50.556 -2.592 2.709 2.662 C3 213 3 213 C4 C4 C 0 1 Y N N 23.617 30.651 51.018 -2.191 2.527 1.352 C4 213 4 213 C5 C5 C 0 1 Y N N 23.457 32.022 50.624 -3.012 2.933 0.316 C5 213 5 213 C6 C6 C 0 1 Y N N 22.378 32.435 49.804 -4.237 3.511 0.590 C6 213 6 213 C10 C10 C 0 1 Y N N 24.208 31.075 55.389 -1.871 -1.029 -0.272 C10 213 7 213 C11 C11 C 0 1 Y N N 23.578 30.510 54.328 -2.050 -0.274 0.872 C11 213 8 213 C12 C12 C 0 1 Y N N 22.034 30.901 54.124 -3.306 -0.170 1.441 C12 213 9 213 C13 C13 C 0 1 Y N N 21.480 31.767 55.019 -4.383 -0.812 0.861 C13 213 10 213 C14 C14 C 0 1 Y N N 22.196 32.321 56.095 -4.204 -1.566 -0.284 C14 213 11 213 C15 C15 C 0 1 Y N N 23.562 31.965 56.274 -2.947 -1.675 -0.850 C15 213 12 213 C20 C20 C 0 1 Y N N 28.026 30.286 52.967 2.321 2.680 0.408 C20 213 13 213 C21 C21 C 0 1 Y N N 27.097 31.277 53.176 1.588 2.081 1.417 C21 213 14 213 C22 C22 C 0 1 Y N N 27.237 32.230 54.191 2.084 0.968 2.072 C22 213 15 213 C23 C23 C 0 1 Y N N 28.372 32.167 55.009 3.311 0.446 1.718 C23 213 16 213 C24 C24 C 0 1 Y N N 29.358 31.179 54.832 4.056 1.048 0.706 C24 213 17 213 C25 C25 C 0 1 Y N N 29.162 30.237 53.797 3.552 2.169 0.049 C25 213 18 213 C30 C30 C 0 1 N N R 24.876 30.140 51.954 -0.858 1.893 1.053 C30 213 19 213 N31 N31 N 0 1 Y N N 25.638 29.065 51.193 -0.598 1.958 -0.388 N31 213 20 213 C32 C32 C 0 1 N N N 25.787 31.400 52.260 0.244 2.643 1.803 C32 213 21 213 C35 C35 C 0 1 N N N 24.309 29.490 53.289 -0.876 0.430 1.502 C35 213 22 213 C40 C40 C 0 1 Y N N 27.197 28.352 47.320 -0.042 4.936 -3.174 C40 213 23 213 C41 C41 C 0 1 Y N N 27.303 27.480 48.440 -0.014 3.605 -3.473 C41 213 24 213 C42 C42 C 0 1 Y N N 26.738 27.843 49.659 -0.214 2.657 -2.462 C42 213 25 213 C43 C43 C 0 1 Y N N 26.036 29.104 49.827 -0.446 3.094 -1.146 C43 213 26 213 C44 C44 C 0 1 Y N N 25.937 29.973 48.711 -0.464 4.455 -0.861 C44 213 27 213 C45 C45 C 0 1 Y N N 26.513 29.601 47.451 -0.265 5.367 -1.873 C45 213 28 213 N46 N46 N 0 1 Y N N 26.650 27.270 50.883 -0.242 1.309 -2.456 N46 213 29 213 N47 N47 N 0 1 Y N N 26.008 27.937 51.851 -0.463 0.872 -1.266 N47 213 30 213 C52 C52 C 0 1 N N N 21.632 33.247 57.062 -5.378 -2.270 -0.915 C52 213 31 213 F53 F53 F 0 1 N N N 20.663 33.964 56.614 -6.527 -1.487 -0.761 F53 213 32 213 F54 F54 F 0 1 N N N 22.641 34.165 57.517 -5.126 -2.467 -2.276 F54 213 33 213 P55 P55 P 0 1 N N N 21.045 32.548 58.615 -5.628 -3.883 -0.102 P55 213 34 213 O56 O56 O 0 1 N N N 19.964 31.613 58.290 -4.262 -4.733 -0.165 O56 213 35 213 O57 O57 O 0 1 N N N 20.575 33.708 59.415 -6.703 -4.624 -0.798 O57 213 36 213 O58 O58 O 0 1 N N N 22.315 31.929 59.258 -6.045 -3.650 1.435 O58 213 37 213 C61 C61 C 0 1 Y N N 30.590 31.244 55.787 5.379 0.494 0.325 C61 213 38 213 C62 C62 C 0 1 Y N N 31.052 32.567 55.999 5.594 -0.883 0.349 C62 213 39 213 C63 C63 C 0 1 Y N N 32.155 32.845 56.820 6.828 -1.392 -0.001 C63 213 40 213 C64 C64 C 0 1 Y N N 32.839 31.793 57.463 7.847 -0.539 -0.385 C64 213 41 213 C65 C65 C 0 1 Y N N 32.389 30.464 57.259 7.638 0.828 -0.416 C65 213 42 213 C66 C66 C 0 1 Y N N 31.272 30.212 56.425 6.409 1.348 -0.063 C66 213 43 213 P71 P71 P 0 1 N N N 32.683 34.541 57.046 7.112 -3.183 0.037 P71 213 44 213 O72 O72 O 0 1 N N N 32.964 35.105 55.648 7.017 -3.668 1.432 O72 213 45 213 O73 O73 O 0 1 N N N 33.865 34.607 57.880 8.578 -3.506 -0.545 O73 213 46 213 O74 O74 O 0 1 N N N 31.509 35.341 57.666 6.002 -3.921 -0.865 O74 213 47 213 H1 H1 H 0 1 N N N 20.604 31.812 48.722 -5.594 4.146 2.115 H1 213 48 213 H2 H2 H 0 1 N N N 20.820 29.392 49.378 -4.128 3.433 3.961 H2 213 49 213 H3 H3 H 0 1 N N N 22.726 28.636 50.836 -1.949 2.396 3.472 H3 213 50 213 H5 H5 H 0 1 N N N 24.184 32.780 50.961 -2.699 2.792 -0.708 H5 213 51 213 H6 H6 H 0 1 N N N 22.268 33.493 49.511 -4.880 3.824 -0.219 H6 213 52 213 H10 H10 H 0 1 N N N 25.268 30.805 55.535 -0.889 -1.114 -0.714 H10 213 53 213 H12 H12 H 0 1 N N N 21.331 30.564 53.344 -3.446 0.420 2.335 H12 213 54 213 H13 H13 H 0 1 N N N 20.419 32.028 54.868 -5.365 -0.727 1.303 H13 213 55 213 H15 H15 H 0 1 N N N 24.133 32.388 57.118 -2.807 -2.264 -1.744 H15 213 56 213 H20 H20 H 0 1 N N N 27.865 29.553 52.159 1.929 3.548 -0.100 H20 213 57 213 H22 H22 H 0 1 N N N 26.473 33.011 54.342 1.507 0.505 2.859 H22 213 58 213 H23 H23 H 0 1 N N N 28.492 32.914 55.812 3.697 -0.423 2.230 H23 213 59 213 H25 H25 H 0 1 N N N 29.913 29.446 53.633 4.123 2.637 -0.738 H25 213 60 213 H321 1H32 H 0 0 N N N 26.089 31.852 51.286 0.097 2.526 2.877 H321 213 61 213 H322 2H32 H 0 0 N N N 25.138 32.197 52.692 0.205 3.701 1.544 H322 213 62 213 H351 1H35 H 0 0 N N N 23.621 28.650 53.037 0.048 -0.057 1.193 H351 213 63 213 H352 2H35 H 0 0 N N N 25.121 28.935 53.813 -0.965 0.385 2.588 H352 213 64 213 H40 H40 H 0 1 N N N 27.643 28.061 46.354 0.113 5.662 -3.958 H40 213 65 213 H41 H41 H 0 1 N N N 27.828 26.513 48.363 0.161 3.283 -4.489 H41 213 66 213 H44 H44 H 0 1 N N N 25.413 30.937 48.823 -0.638 4.795 0.149 H44 213 67 213 H45 H45 H 0 1 N N N 26.430 30.276 46.582 -0.283 6.424 -1.654 H45 213 68 213 H56 H56 H 0 1 N N N 19.654 31.244 59.109 -3.589 -4.215 0.298 H56 213 69 213 H58 H58 H 0 1 N N N 22.005 31.560 60.077 -6.167 -4.526 1.827 H58 213 70 213 H62 H62 H 0 1 N N N 30.536 33.409 55.508 4.799 -1.549 0.649 H62 213 71 213 H64 H64 H 0 1 N N N 33.706 32.005 58.111 8.810 -0.942 -0.662 H64 213 72 213 H65 H65 H 0 1 N N N 32.909 29.624 57.750 8.437 1.489 -0.717 H65 213 73 213 H66 H66 H 0 1 N N N 30.922 29.178 56.267 6.246 2.416 -0.087 H66 213 74 213 H73 H73 H 0 1 N N N 34.145 35.507 58.000 8.688 -4.466 -0.507 H73 213 75 213 H74 H74 H 0 1 N N N 31.789 36.241 57.786 6.098 -3.578 -1.764 H74 213 76 # 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 213 C1 C2 DOUB Y N 1 213 C1 C6 SING Y N 2 213 C1 H1 SING N N 3 213 C2 C3 SING Y N 4 213 C2 H2 SING N N 5 213 C3 C4 DOUB Y N 6 213 C3 H3 SING N N 7 213 C4 C5 SING Y N 8 213 C4 C30 SING N N 9 213 C5 C6 DOUB Y N 10 213 C5 H5 SING N N 11 213 C6 H6 SING N N 12 213 C10 C11 DOUB Y N 13 213 C10 C15 SING Y N 14 213 C10 H10 SING N N 15 213 C11 C12 SING Y N 16 213 C11 C35 SING N N 17 213 C12 C13 DOUB Y N 18 213 C12 H12 SING N N 19 213 C13 C14 SING Y N 20 213 C13 H13 SING N N 21 213 C14 C15 DOUB Y N 22 213 C14 C52 SING N N 23 213 C15 H15 SING N N 24 213 C20 C21 DOUB Y N 25 213 C20 C25 SING Y N 26 213 C20 H20 SING N N 27 213 C21 C22 SING Y N 28 213 C21 C32 SING N N 29 213 C22 C23 DOUB Y N 30 213 C22 H22 SING N N 31 213 C23 C24 SING Y N 32 213 C23 H23 SING N N 33 213 C24 C25 DOUB Y N 34 213 C24 C61 SING Y N 35 213 C25 H25 SING N N 36 213 C30 N31 SING N N 37 213 C30 C32 SING N N 38 213 C30 C35 SING N N 39 213 N31 C43 SING Y N 40 213 N31 N47 SING Y N 41 213 C32 H321 SING N N 42 213 C32 H322 SING N N 43 213 C35 H351 SING N N 44 213 C35 H352 SING N N 45 213 C40 C41 DOUB Y N 46 213 C40 C45 SING Y N 47 213 C40 H40 SING N N 48 213 C41 C42 SING Y N 49 213 C41 H41 SING N N 50 213 C42 C43 DOUB Y N 51 213 C42 N46 SING Y N 52 213 C43 C44 SING Y N 53 213 C44 C45 DOUB Y N 54 213 C44 H44 SING N N 55 213 C45 H45 SING N N 56 213 N46 N47 DOUB Y N 57 213 C52 F53 SING N N 58 213 C52 F54 SING N N 59 213 C52 P55 SING N N 60 213 P55 O56 SING N N 61 213 P55 O57 DOUB N N 62 213 P55 O58 SING N N 63 213 O56 H56 SING N N 64 213 O58 H58 SING N N 65 213 C61 C62 DOUB Y N 66 213 C61 C66 SING Y N 67 213 C62 C63 SING Y N 68 213 C62 H62 SING N N 69 213 C63 C64 DOUB Y N 70 213 C63 P71 SING N N 71 213 C64 C65 SING Y N 72 213 C64 H64 SING N N 73 213 C65 C66 DOUB Y N 74 213 C65 H65 SING N N 75 213 C66 H66 SING N N 76 213 P71 O72 DOUB N N 77 213 P71 O73 SING N N 78 213 P71 O74 SING N N 79 213 O73 H73 SING N N 80 213 O74 H74 SING N N 81 # 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 213 SMILES ACDLabs 10.04 "O=P(O)(O)c1cccc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O" 213 SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)c1cccc(c1)c2ccc(C[C@](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2" 213 SMILES CACTVS 3.341 "O[P](O)(=O)c1cccc(c1)c2ccc(C[C](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2" 213 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@@](Cc2ccc(cc2)c3cccc(c3)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5" 213 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(Cc2ccc(cc2)c3cccc(c3)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5" 213 InChI InChI 1.03 "InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)/t33-/m1/s1" 213 InChIKey InChI 1.03 DIRCLNUEXQQLRT-MGBGTMOVSA-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 213 "SYSTEMATIC NAME" ACDLabs 10.04 ;{4'-[(2R)-2-(1H-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl]biphenyl-3-yl}phosphonic acid ; 213 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[4-[(2R)-2-(benzotriazol-1-yl)-2-phenyl-3-[4-(3-phosphonophenyl)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 213 "Create component" 2003-08-18 RCSB 213 "Modify aromatic_flag" 2011-06-04 RCSB 213 "Modify descriptor" 2011-06-04 RCSB #