data_843
# 
_chem_comp.id                                    843 
_chem_comp.name                                  "N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-O-PHOSPHONOTYROSINAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H34 N3 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RU81843 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-20 
_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                        579.581 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     843 
_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        1O42 
_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 
843 C1   C1   C 0 1 Y N N 19.321 26.305 19.296 -0.803 1.098  -2.428 C1   843 1  
843 C2   C2   C 0 1 Y N N 18.507 27.009 18.377 -0.995 1.024  -3.794 C2   843 2  
843 C3   C3   C 0 1 Y N N 17.172 26.555 18.145 -1.801 0.028  -4.328 C3   843 3  
843 C4   C4   C 0 1 Y N N 16.639 25.505 18.896 -2.411 -0.890 -3.487 C4   843 4  
843 C5   C5   C 0 1 Y N N 17.451 24.817 19.812 -2.212 -0.816 -2.122 C5   843 5  
843 C6   C6   C 0 1 Y N N 18.784 25.201 20.000 -1.413 0.180  -1.593 C6   843 6  
843 P7   P7   P 0 1 N N N 15.975 28.568 17.566 -0.830 -0.997 -6.253 P7   843 7  
843 O8   O8   O 0 1 N N N 14.764 28.713 16.663 -0.995 -1.131 -7.849 O8   843 8  
843 O9   O9   O 0 1 N N N 16.994 29.700 17.324 -0.933 -2.337 -5.633 O9   843 9  
843 O10  O10  O 0 1 N N N 15.497 28.628 18.977 0.608  -0.358 -5.914 O10  843 10 
843 C11  C11  C 0 1 N N N 19.678 24.475 20.969 -1.203 0.263  -0.103 C11  843 11 
843 C12  C12  C 0 1 N N S 19.522 25.073 22.361 -2.278 1.158  0.515  C12  843 12 
843 C13  C13  C 0 1 N N N 20.397 24.323 23.348 -2.068 1.241  2.004  C13  843 13 
843 N14  N14  N 0 1 N N N 19.737 23.312 23.906 -2.662 0.348  2.820  N14  843 14 
843 N15  N15  N 0 1 N N N 19.976 26.448 22.383 -2.191 2.500  -0.066 N15  843 15 
843 C16  C16  C 0 1 N N N 19.349 27.388 23.108 -1.057 3.218  0.062  C16  843 16 
843 C17  C17  C 0 1 N N N 19.803 28.829 22.729 -0.967 4.598  -0.534 C17  843 17 
843 O18  O18  O 0 1 N N N 18.497 27.128 23.947 -0.109 2.752  0.660  O18  843 18 
843 O19  O19  O 0 1 N N N 21.562 24.687 23.565 -1.363 2.112  2.470  O19  843 19 
843 C20  C20  C 0 1 N N S 20.380 22.364 24.800 -2.457 0.428  4.268  C20  843 20 
843 C21  C21  C 0 1 N N N 19.271 21.421 25.345 -3.529 -0.394 4.986  C21  843 21 
843 C22  C22  C 0 1 N N N 19.640 20.630 26.618 -3.891 -1.627 4.178  C22  843 22 
843 C23  C23  C 0 1 N N N 20.849 19.702 26.448 -2.766 -2.640 4.069  C23  843 23 
843 C24  C24  C 0 1 N N N 22.114 20.474 26.156 -1.606 -2.081 3.242  C24  843 24 
843 N25  N25  N 0 1 N N N 22.260 20.681 24.685 -0.716 -1.319 4.134  N25  843 25 
843 C26  C26  C 0 1 N N N 21.395 21.574 23.940 -1.096 -0.134 4.622  C26  843 26 
843 C27  C27  C 0 1 N N N 23.224 19.803 23.937 0.596  -1.863 4.488  C27  843 27 
843 C28  C28  C 0 1 Y N N 22.568 18.491 23.656 1.619  -1.398 3.483  C28  843 28 
843 O29  O29  O 0 1 N N N 21.364 21.685 22.681 -0.352 0.485  5.351  O29  843 29 
843 O30  O30  O 0 1 N N N 16.447 27.224 17.123 -1.991 -0.046 -5.671 O30  843 30 
843 C54  C54  C 0 1 Y N N 21.328 18.441 22.942 1.871  -2.158 2.355  C54  843 31 
843 C55  C55  C 0 1 Y N N 20.721 17.168 22.664 2.803  -1.735 1.429  C55  843 32 
843 C56  C56  C 0 1 Y N N 21.363 15.989 23.099 3.498  -0.546 1.637  C56  843 33 
843 C57  C57  C 0 1 Y N N 22.533 16.066 23.885 3.244  0.212  2.778  C57  843 34 
843 C58  C58  C 0 1 Y N N 23.130 17.310 24.151 2.307  -0.217 3.695  C58  843 35 
843 C63  C63  C 0 1 Y N N 20.759 14.696 22.779 4.505  -0.089 0.648  C63  843 36 
843 C64  C64  C 0 1 Y N N 21.537 13.539 22.649 4.598  1.261  0.317  C64  843 37 
843 C65  C65  C 0 1 Y N N 20.823 12.335 22.390 5.541  1.681  -0.598 C65  843 38 
843 C66  C66  C 0 1 Y N N 19.417 12.268 22.262 6.384  0.763  -1.197 C66  843 39 
843 C67  C67  C 0 1 Y N N 18.655 13.417 22.446 6.293  -0.578 -0.877 C67  843 40 
843 C68  C68  C 0 1 Y N N 19.333 14.627 22.691 5.358  -1.009 0.042  C68  843 41 
843 H1   H1   H 0 1 N N N 20.366 26.614 19.462 -0.176 1.873  -2.012 H1   843 42 
843 H2   H2   H 0 1 N N N 18.905 27.893 17.852 -0.519 1.741  -4.446 H2   843 43 
843 H4   H4   H 0 1 N N N 15.581 25.220 18.766 -3.039 -1.666 -3.900 H4   843 44 
843 H5   H5   H 0 1 N N N 17.039 23.970 20.386 -2.687 -1.531 -1.468 H5   843 45 
843 H8   H8   H 0 1 N N N 14.136 28.015 16.812 -0.282 -1.708 -8.157 H8   843 46 
843 H10  H10  H 0 1 N N N 16.255 28.537 19.542 0.633  0.511  -6.336 H10  843 47 
843 H111 1H11 H 0 0 N N N 19.497 23.374 20.962 -0.218 0.684  0.101  H111 843 48 
843 H112 2H11 H 0 0 N N N 20.741 24.466 20.633 -1.268 -0.734 0.329  H112 843 49 
843 H12  H12  H 0 1 N N N 18.442 25.005 22.631 -3.263 0.737  0.310  H12  843 50 
843 H14  H14  H 0 1 N N N 18.750 23.264 23.651 -3.225 -0.348 2.448  H14  843 51 
843 H15  H15  H 0 1 N N N 20.786 26.774 21.856 -2.948 2.872  -0.543 H15  843 52 
843 H171 1H17 H 0 0 N N N 19.282 29.609 23.331 0.017  5.019  -0.330 H171 843 53 
843 H172 2H17 H 0 0 N N N 20.910 28.934 22.804 -1.119 4.538  -1.612 H172 843 54 
843 H173 3H17 H 0 0 N N N 19.680 29.015 21.636 -1.733 5.235  -0.094 H173 843 55 
843 H20  H20  H 0 1 N N N 20.902 22.849 25.657 -2.518 1.468  4.589  H20  843 56 
843 H211 1H21 H 0 0 N N N 18.329 21.994 25.511 -4.420 0.218  5.124  H211 843 57 
843 H212 2H21 H 0 0 N N N 18.936 20.721 24.543 -3.152 -0.702 5.961  H212 843 58 
843 H221 1H22 H 0 0 N N N 19.796 21.322 27.477 -4.175 -1.314 3.173  H221 843 59 
843 H222 2H22 H 0 0 N N N 18.758 20.059 26.993 -4.749 -2.110 4.645  H222 843 60 
843 H231 1H23 H 0 0 N N N 20.975 19.035 27.332 -3.143 -3.544 3.591  H231 843 61 
843 H232 2H23 H 0 0 N N N 20.658 18.926 25.670 -2.407 -2.886 5.068  H232 843 62 
843 H241 1H24 H 0 0 N N N 22.155 21.435 26.718 -1.995 -1.423 2.465  H241 843 63 
843 H242 2H24 H 0 0 N N N 23.012 19.985 26.600 -1.053 -2.901 2.787  H242 843 64 
843 H271 1H27 H 0 0 N N N 23.612 20.290 23.012 0.552  -2.952 4.485  H271 843 65 
843 H272 2H27 H 0 0 N N N 24.195 19.686 24.472 0.879  -1.513 5.481  H272 843 66 
843 H54  H54  H 0 1 N N N 20.844 19.374 22.609 1.331  -3.080 2.194  H54  843 67 
843 H55  H55  H 0 1 N N N 19.765 17.096 22.118 2.996  -2.327 0.546  H55  843 68 
843 H57  H57  H 0 1 N N N 22.984 15.146 24.294 3.780  1.135  2.945  H57  843 69 
843 H58  H58  H 0 1 N N N 24.051 17.360 24.755 2.109  0.370  4.579  H58  843 70 
843 H64  H64  H 0 1 N N N 22.635 13.573 22.744 3.939  1.978  0.784  H64  843 71 
843 H65  H65  H 0 1 N N N 21.393 11.397 22.282 5.617  2.729  -0.851 H65  843 72 
843 H66  H66  H 0 1 N N N 18.913 11.317 22.018 7.117  1.096  -1.916 H66  843 73 
843 H67  H67  H 0 1 N N N 17.554 13.370 22.399 6.954  -1.291 -1.347 H67  843 74 
843 H68  H68  H 0 1 N N N 18.732 15.543 22.817 5.288  -2.057 0.292  H68  843 75 
# 
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 
843 C1  C2   DOUB Y N 1  
843 C1  C6   SING Y N 2  
843 C1  H1   SING N N 3  
843 C2  C3   SING Y N 4  
843 C2  H2   SING N N 5  
843 C3  C4   DOUB Y N 6  
843 C3  O30  SING N N 7  
843 C4  C5   SING Y N 8  
843 C4  H4   SING N N 9  
843 C5  C6   DOUB Y N 10 
843 C5  H5   SING N N 11 
843 C6  C11  SING N N 12 
843 P7  O8   SING N N 13 
843 P7  O9   DOUB N N 14 
843 P7  O10  SING N N 15 
843 P7  O30  SING N N 16 
843 O8  H8   SING N N 17 
843 O10 H10  SING N N 18 
843 C11 C12  SING N N 19 
843 C11 H111 SING N N 20 
843 C11 H112 SING N N 21 
843 C12 C13  SING N N 22 
843 C12 N15  SING N N 23 
843 C12 H12  SING N N 24 
843 C13 N14  SING N N 25 
843 C13 O19  DOUB N N 26 
843 N14 C20  SING N N 27 
843 N14 H14  SING N N 28 
843 N15 C16  SING N N 29 
843 N15 H15  SING N N 30 
843 C16 C17  SING N N 31 
843 C16 O18  DOUB N N 32 
843 C17 H171 SING N N 33 
843 C17 H172 SING N N 34 
843 C17 H173 SING N N 35 
843 C20 C21  SING N N 36 
843 C20 C26  SING N N 37 
843 C20 H20  SING N N 38 
843 C21 C22  SING N N 39 
843 C21 H211 SING N N 40 
843 C21 H212 SING N N 41 
843 C22 C23  SING N N 42 
843 C22 H221 SING N N 43 
843 C22 H222 SING N N 44 
843 C23 C24  SING N N 45 
843 C23 H231 SING N N 46 
843 C23 H232 SING N N 47 
843 C24 N25  SING N N 48 
843 C24 H241 SING N N 49 
843 C24 H242 SING N N 50 
843 N25 C26  SING N N 51 
843 N25 C27  SING N N 52 
843 C26 O29  DOUB N N 53 
843 C27 C28  SING N N 54 
843 C27 H271 SING N N 55 
843 C27 H272 SING N N 56 
843 C28 C54  SING Y N 57 
843 C28 C58  DOUB Y N 58 
843 C54 C55  DOUB Y N 59 
843 C54 H54  SING N N 60 
843 C55 C56  SING Y N 61 
843 C55 H55  SING N N 62 
843 C56 C57  DOUB Y N 63 
843 C56 C63  SING N N 64 
843 C57 C58  SING Y N 65 
843 C57 H57  SING N N 66 
843 C58 H58  SING N N 67 
843 C63 C64  SING Y N 68 
843 C63 C68  DOUB Y N 69 
843 C64 C65  DOUB Y N 70 
843 C64 H64  SING N N 71 
843 C65 C66  SING Y N 72 
843 C65 H65  SING N N 73 
843 C66 C67  DOUB Y N 74 
843 C66 H66  SING N N 75 
843 C67 C68  SING Y N 76 
843 C67 H67  SING N N 77 
843 C68 H68  SING N N 78 
# 
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 
843 SMILES           ACDLabs              10.04 O=P(O)(O)Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4 
843 InChI            InChI                1.02b 
InChI=1/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1/f/h31-32,37-38H 
843 InChIKey         InChI                1.02b GGPXNASQNUOIPB-OVONVDHZDA 
843 SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O 
843 SMILES           CACTVS               3.341 CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O 
843 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 
843 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4 
# 
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 
843 "SYSTEMATIC NAME" ACDLabs              10.04 Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-O-phosphono-L-tyrosinamide                                  
843 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]phenyl] dihydrogen phosphate" 
# 
