data_P27 # _chem_comp.id P27 _chem_comp.name "{[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-DIFLUOROPHENYL)PROPANE-1,3-DIYL]BIS[4,1-PHENYLENE(DIFLUOROMETHYLENE)]}BIS(PHOSPHONIC ACID)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H23 F6 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 2003-08-19 _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 685.447 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P27 _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 1Q6M _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 P27 C32 C32 C 0 1 N N N 0.345 71.469 69.201 -0.144 -1.182 0.267 C32 P27 1 P27 C33 C33 C 0 1 Y N N 1.189 72.493 68.371 -0.570 -0.664 1.617 C33 P27 2 P27 C4A C4A C 0 1 Y N N 0.584 73.223 67.333 -1.464 0.386 1.703 C4A P27 3 P27 C4B C4B C 0 1 Y N N 2.604 72.664 68.558 -0.065 -1.238 2.769 C4B P27 4 P27 C5A C5A C 0 1 Y N N 1.310 74.085 66.500 -1.855 0.861 2.940 C5A P27 5 P27 C5B C5B C 0 1 Y N N 3.353 73.534 67.715 -0.453 -0.760 4.006 C5B P27 6 P27 C36 C36 C 0 1 Y N N 2.711 74.247 66.674 -1.352 0.286 4.092 C36 P27 7 P27 C37 C37 C 0 1 N N N 3.464 75.194 65.787 -1.778 0.805 5.442 C37 P27 8 P27 F38 F38 F 0 1 N N N 4.542 75.628 66.443 -2.182 2.139 5.322 F38 P27 9 P27 F39 F39 F 0 1 N N N 2.677 76.261 65.618 -0.703 0.721 6.334 F39 P27 10 P27 P40 P40 P 0 1 N N N 3.921 74.691 64.291 -3.167 -0.196 6.067 P40 P27 11 P27 O41 O41 O 0 1 N N N 2.694 74.158 63.488 -2.744 -1.750 6.080 O41 P27 12 P27 O42 O42 O 0 1 N N N 4.939 73.583 64.384 -4.446 0.003 5.110 O42 P27 13 P27 O43 O43 O 0 1 N N N 4.469 75.912 63.573 -3.506 0.234 7.441 O43 P27 14 P27 C1 C1 C 0 1 N N N -0.128 72.031 70.656 1.200 -0.563 -0.115 C1 P27 15 P27 C12 C12 C 0 1 N N N -0.973 73.388 70.575 1.702 -1.197 -1.414 C12 P27 16 P27 C13 C13 C 0 1 Y N N -2.140 73.322 69.564 0.760 -0.853 -2.538 C13 P27 17 P27 C1A C1A C 0 1 Y N N -2.278 74.375 68.609 1.023 0.232 -3.352 C1A P27 18 P27 C1B C1B C 0 1 Y N N -3.146 72.306 69.565 -0.364 -1.626 -2.759 C1B P27 19 P27 C2A C2A C 0 1 Y N N -3.350 74.438 67.696 0.158 0.548 -4.384 C2A P27 20 P27 C2B C2B C 0 1 Y N N -4.241 72.365 68.632 -1.230 -1.307 -3.788 C2B P27 21 P27 C16 C16 C 0 1 Y N N -4.340 73.456 67.689 -0.968 -0.221 -4.601 C16 P27 22 P27 C17 C17 C 0 1 N N N -5.517 73.562 66.709 -1.911 0.123 -5.725 C17 P27 23 P27 F18 F18 F 0 1 N N N -6.210 72.416 66.690 -3.224 -0.166 -5.338 F18 P27 24 P27 F19 F19 F 0 1 N N N -5.049 73.715 65.495 -1.803 1.486 -6.023 F19 P27 25 P27 P20 P20 P 0 1 N N N -6.557 74.764 67.044 -1.482 -0.856 -7.201 P20 P27 26 P27 O21 O21 O 0 1 N N N -5.956 76.132 66.661 0.068 -0.624 -7.568 O21 P27 27 P27 O22 O22 O 0 1 N N N -6.826 74.766 68.537 -1.734 -2.418 -6.900 O22 P27 28 P27 O23 O23 O 0 1 N N N -7.830 74.538 66.274 -2.327 -0.431 -8.339 O23 P27 29 P27 C51 C51 C 0 1 Y N N 1.150 72.336 71.574 2.200 -0.812 0.984 C51 P27 30 P27 C6A C6A C 0 1 Y N N 2.046 71.310 71.961 2.619 -2.100 1.257 C6A P27 31 P27 C6B C6B C 0 1 Y N N 1.412 73.658 72.028 2.692 0.247 1.723 C6B P27 32 P27 C55 C55 C 0 1 Y N N 3.407 72.926 73.198 4.035 -1.266 3.004 C55 P27 33 P27 C53 C53 C 0 1 Y N N 3.163 71.602 72.764 3.542 -2.329 2.263 C53 P27 34 P27 C54 C54 C 0 1 Y N N 2.543 73.962 72.841 3.609 0.021 2.732 C54 P27 35 P27 F56 F56 F 0 1 N N N 3.990 70.622 73.112 3.956 -3.587 2.527 F56 P27 36 P27 F57 F57 F 0 1 N N N 4.464 73.214 73.950 4.931 -1.488 3.991 F57 P27 37 P27 N61 N61 N 0 1 Y N N -0.955 70.868 71.187 1.036 0.879 -0.308 N61 P27 38 P27 N62 N62 N 0 1 Y N N -1.510 69.766 70.569 -0.134 1.625 -0.105 N62 P27 39 P27 N63 N63 N 0 1 Y N N -2.088 69.162 71.590 0.095 2.863 -0.373 N63 P27 40 P27 C7A C7A C 0 1 Y N N -1.999 69.703 72.831 1.376 3.029 -0.758 C7A P27 41 P27 C7B C7B C 0 1 Y N N -1.213 70.911 72.631 2.000 1.770 -0.718 C7B P27 42 P27 C8A C8A C 0 1 Y N N -2.457 69.353 74.078 2.120 4.149 -1.150 C8A P27 43 P27 C8B C8B C 0 1 Y N N -0.930 71.724 73.751 3.338 1.647 -1.076 C8B P27 44 P27 C9A C9A C 0 1 Y N N -2.165 70.170 75.186 3.433 4.009 -1.492 C9A P27 45 P27 C9B C9B C 0 1 Y N N -1.401 71.353 75.026 4.047 2.764 -1.458 C9B P27 46 P27 H321 1H32 H 0 0 N N N 0.895 70.506 69.312 -0.046 -2.267 0.310 H321 P27 47 P27 H322 2H32 H 0 0 N N N -0.533 71.116 68.612 -0.893 -0.914 -0.477 H322 P27 48 P27 H4A H4A H 0 1 N N N -0.501 73.115 67.166 -1.858 0.835 0.803 H4A P27 49 P27 H4B H4B H 0 1 N N N 3.124 72.118 69.363 0.633 -2.058 2.701 H4B P27 50 P27 H5A H5A H 0 1 N N N 0.778 74.637 65.707 -2.554 1.682 3.008 H5A P27 51 P27 H5B H5B H 0 1 N N N 4.438 73.657 67.870 -0.059 -1.208 4.906 H5B P27 52 P27 H41 H41 H 0 1 N N N 2.958 73.867 62.623 -3.505 -2.243 6.417 H41 P27 53 P27 H42 H42 H 0 1 N N N 5.203 73.292 63.519 -4.182 -0.288 4.226 H42 P27 54 P27 H121 1H12 H 0 0 N N N -0.308 74.256 70.356 2.697 -0.815 -1.644 H121 P27 55 P27 H122 2H12 H 0 0 N N N -1.340 73.687 71.585 1.747 -2.280 -1.296 H122 P27 56 P27 H1A H1A H 0 1 N N N -1.521 75.177 68.575 1.903 0.834 -3.182 H1A P27 57 P27 H1B H1B H 0 1 N N N -3.077 71.475 70.287 -0.569 -2.475 -2.124 H1B P27 58 P27 H2A H2A H 0 1 N N N -3.415 75.270 66.975 0.363 1.397 -5.019 H2A P27 59 P27 H2B H2B H 0 1 N N N -5.007 71.571 68.640 -2.111 -1.909 -3.958 H2B P27 60 P27 H21 H21 H 0 1 N N N -6.564 76.835 66.857 0.253 -1.158 -8.352 H21 P27 61 P27 H22 H22 H 0 1 N N N -7.434 75.469 68.733 -1.226 -2.635 -6.106 H22 P27 62 P27 H6A H6A H 0 1 N N N 1.872 70.271 71.633 2.234 -2.927 0.679 H6A P27 63 P27 H6B H6B H 0 1 N N N 0.720 74.468 71.742 2.360 1.253 1.511 H6B P27 64 P27 H54 H54 H 0 1 N N N 2.748 74.988 73.190 3.993 0.850 3.308 H54 P27 65 P27 H8A H8A H 0 1 N N N -3.050 68.430 74.188 1.654 5.123 -1.181 H8A P27 66 P27 H8B H8B H 0 1 N N N -0.341 72.649 73.630 3.820 0.681 -1.051 H8B P27 67 P27 H9A H9A H 0 1 N N N -2.536 69.882 76.184 4.001 4.877 -1.794 H9A P27 68 P27 H9B H9B H 0 1 N N N -1.172 71.988 75.898 5.087 2.671 -1.733 H9B P27 69 # 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 P27 C32 C33 SING N N 1 P27 C32 C1 SING N N 2 P27 C32 H321 SING N N 3 P27 C32 H322 SING N N 4 P27 C33 C4A DOUB Y N 5 P27 C33 C4B SING Y N 6 P27 C4A C5A SING Y N 7 P27 C4A H4A SING N N 8 P27 C4B C5B DOUB Y N 9 P27 C4B H4B SING N N 10 P27 C5A C36 DOUB Y N 11 P27 C5A H5A SING N N 12 P27 C5B C36 SING Y N 13 P27 C5B H5B SING N N 14 P27 C36 C37 SING N N 15 P27 C37 F38 SING N N 16 P27 C37 F39 SING N N 17 P27 C37 P40 SING N N 18 P27 P40 O41 SING N N 19 P27 P40 O42 SING N N 20 P27 P40 O43 DOUB N N 21 P27 O41 H41 SING N N 22 P27 O42 H42 SING N N 23 P27 C1 C12 SING N N 24 P27 C1 C51 SING N N 25 P27 C1 N61 SING N N 26 P27 C12 C13 SING N N 27 P27 C12 H121 SING N N 28 P27 C12 H122 SING N N 29 P27 C13 C1A DOUB Y N 30 P27 C13 C1B SING Y N 31 P27 C1A C2A SING Y N 32 P27 C1A H1A SING N N 33 P27 C1B C2B DOUB Y N 34 P27 C1B H1B SING N N 35 P27 C2A C16 DOUB Y N 36 P27 C2A H2A SING N N 37 P27 C2B C16 SING Y N 38 P27 C2B H2B SING N N 39 P27 C16 C17 SING N N 40 P27 C17 F18 SING N N 41 P27 C17 F19 SING N N 42 P27 C17 P20 SING N N 43 P27 P20 O21 SING N N 44 P27 P20 O22 SING N N 45 P27 P20 O23 DOUB N N 46 P27 O21 H21 SING N N 47 P27 O22 H22 SING N N 48 P27 C51 C6A DOUB Y N 49 P27 C51 C6B SING Y N 50 P27 C6A C53 SING Y N 51 P27 C6A H6A SING N N 52 P27 C6B C54 DOUB Y N 53 P27 C6B H6B SING N N 54 P27 C55 C53 DOUB Y N 55 P27 C55 C54 SING Y N 56 P27 C55 F57 SING N N 57 P27 C53 F56 SING N N 58 P27 C54 H54 SING N N 59 P27 N61 N62 SING Y N 60 P27 N61 C7B SING Y N 61 P27 N62 N63 DOUB Y N 62 P27 N63 C7A SING Y N 63 P27 C7A C7B DOUB Y N 64 P27 C7A C8A SING Y N 65 P27 C7B C8B SING Y N 66 P27 C8A C9A DOUB Y N 67 P27 C8A H8A SING N N 68 P27 C8B C9B DOUB Y N 69 P27 C8B H8B SING N N 70 P27 C9A C9B SING Y N 71 P27 C9A H9A SING N N 72 P27 C9B H9B SING N N 73 # 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 P27 SMILES ACDLabs 10.04 "FC(F)(c1ccc(cc1)CC(c2ccc(F)c(F)c2)(n4nnc3ccccc34)Cc5ccc(cc5)C(F)(F)P(=O)(O)O)P(=O)(O)O" P27 SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccc(F)c(F)c5)cc1" P27 SMILES CACTVS 3.341 "O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccc(F)c(F)c5)cc1" P27 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)nnn2C(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)c5ccc(c(c5)F)F" P27 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)nnn2C(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)c5ccc(c(c5)F)F" P27 InChI InChI 1.03 "InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)" P27 InChIKey InChI 1.03 BTAGTGWPDROBMG-UHFFFAOYSA-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 P27 "SYSTEMATIC NAME" ACDLabs 10.04 "{[2-(1H-benzotriazol-1-yl)-2-(3,4-difluorophenyl)propane-1,3-diyl]bis[benzene-4,1-diyl(difluoromethanediyl)]}bis(phosphonic acid)" P27 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-(difluoro-phosphono-methyl)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 P27 "Create component" 2003-08-19 RCSB P27 "Modify descriptor" 2011-06-04 RCSB #