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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b 
InChI=1/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/f/h40-41,43-44H 
213 InChIKey         InChI                1.02b DIRCLNUEXQQLRT-VLQAWCDJDU 
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 
# 
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"  
# 
