data_C78
# 
_chem_comp.id                                    C78 
_chem_comp.name                                  "[1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCARBAMOYL)-CYCLOHEXYLCARBAMOYL]-2-(4-PHOSPHONOOXY-PHENYL)- ETHYL]-CARBAMIC ACID 3-AMINOBENZYLESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H42 N5 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        659.667 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C78 
_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        1CJ1 
_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 
C78 N1   N1   N 0 1 N N N 10.951 55.376 59.111 -4.999 0.979  -6.662 N1   C78 1  
C78 C2   C2   C 0 1 Y N N 11.799 55.509 58.090 -5.258 0.801  -5.301 C2   C78 2  
C78 C3   C3   C 0 1 Y N N 11.309 55.640 56.818 -6.524 0.417  -4.878 C3   C78 3  
C78 C4   C4   C 0 1 Y N N 12.152 55.833 55.807 -6.777 0.243  -3.532 C4   C78 4  
C78 C5   C5   C 0 1 Y N N 13.491 55.896 56.057 -5.772 0.450  -2.605 C5   C78 5  
C78 C7   C7   C 0 1 Y N N 14.026 55.764 57.314 -4.510 0.832  -3.023 C7   C78 6  
C78 C6   C6   C 0 1 Y N N 13.156 55.567 58.331 -4.252 1.014  -4.367 C6   C78 7  
C78 C8   C8   C 0 1 N N N 15.496 55.441 57.481 -3.417 1.056  -2.010 C8   C78 8  
C78 O9   O9   O 0 1 N N N 15.850 55.276 58.868 -2.702 -0.187 -1.787 O9   C78 9  
C78 C10  C10  C 0 1 N N N 16.134 56.469 59.553 -1.676 -0.227 -0.915 C10  C78 10 
C78 O11  O11  O 0 1 N N N 16.007 57.587 59.026 -1.349 0.777  -0.315 O11  C78 11 
C78 N12  N12  N 0 1 N N N 16.485 56.290 60.819 -1.012 -1.381 -0.708 N12  C78 12 
C78 C13  C13  C 0 1 N N S 16.839 57.416 61.637 0.028  -1.453 0.319  C13  C78 13 
C78 C14  C14  C 0 1 N N N 16.140 57.324 62.959 1.090  -0.387 0.045  C14  C78 14 
C78 C15  C15  C 0 1 Y N N 14.685 57.318 62.737 1.705  -0.627 -1.309 C15  C78 15 
C78 C16  C16  C 0 1 Y N N 13.993 58.507 62.518 1.154  -0.037 -2.431 C16  C78 16 
C78 C17  C17  C 0 1 Y N N 12.604 58.502 62.113 1.716  -0.256 -3.674 C17  C78 17 
C78 C18  C18  C 0 1 Y N N 14.004 56.142 62.585 2.823  -1.433 -1.426 C18  C78 18 
C78 C19  C19  C 0 1 Y N N 12.661 56.138 62.196 3.385  -1.660 -2.668 C19  C78 19 
C78 C20  C20  C 0 1 Y N N 11.963 57.315 61.961 2.833  -1.069 -3.796 C20  C78 20 
C78 C21  C21  C 0 1 N N N 18.342 57.336 61.828 -0.586 -1.213 1.674  C21  C78 21 
C78 O22  O22  O 0 1 N N N 18.924 56.222 61.938 -1.626 -0.597 1.767  O22  C78 22 
C78 O23  O23  O 0 1 N N N 10.537 57.200 61.602 3.388  -1.286 -5.017 O23  C78 23 
C78 P24  P24  P 0 1 N N N 9.755  58.454 60.877 4.491  -0.134 -5.239 P24  C78 24 
C78 O25  O25  O 0 1 N N N 9.554  59.580 61.900 5.191  -0.330 -6.675 O25  C78 25 
C78 O26  O26  O 0 1 N N N 8.387  58.036 60.351 5.515  -0.220 -4.174 O26  C78 26 
C78 O27  O27  O 0 1 N N N 10.620 58.948 59.773 3.778  1.308  -5.183 O27  C78 27 
C78 N28  N28  N 0 1 N N N 18.972 58.519 61.833 0.019  -1.683 2.782  N28  C78 28 
C78 C29  C29  C 0 1 N N N 20.420 58.631 61.982 -0.634 -1.553 4.086  C29  C78 29 
C78 C30  C30  C 0 1 N N N 20.993 59.977 62.226 0.238  -2.202 5.162  C30  C78 30 
C78 C31  C31  C 0 1 N N N 20.785 60.892 61.062 0.434  -3.684 4.835  C31  C78 31 
C78 C32  C32  C 0 1 N N N 21.185 60.185 59.762 -0.926 -4.381 4.794  C32  C78 32 
C78 C33  C33  C 0 1 N N N 20.591 58.790 59.649 -1.800 -3.732 3.718  C33  C78 33 
C78 C34  C34  C 0 1 N N N 20.964 57.962 60.805 -1.995 -2.250 4.045  C34  C78 34 
C78 C35  C35  C 0 1 N N N 20.824 57.862 63.166 -0.827 -0.094 4.409  C35  C78 35 
C78 O36  O36  O 0 1 N N N 21.817 57.195 62.984 -1.822 0.270  4.999  O36  C78 36 
C78 N37  N37  N 0 1 N N N 20.136 57.898 64.305 0.105  0.806  4.041  N37  C78 37 
C78 C38  C38  C 0 1 N N R 20.549 57.129 65.435 -0.037 2.210  4.433  C38  C78 38 
C78 C39  C39  C 0 1 N N N 19.934 55.836 65.128 -0.742 2.983  3.317  C39  C78 39 
C78 C40  C40  C 0 1 N N N 19.428 55.102 66.132 0.085  2.893  2.033  C40  C78 40 
C78 C41  C41  C 0 1 N N N 19.431 55.524 67.589 1.469  3.498  2.276  C41  C78 41 
C78 C42  C42  C 0 1 N N N 20.239 56.719 67.853 2.175  2.725  3.392  C42  C78 42 
C78 C43  C43  C 0 1 N N S 20.146 57.757 66.774 1.347  2.815  4.676  C43  C78 43 
C78 C44  C44  C 0 1 N N N 18.726 58.300 66.793 2.042  2.054  5.776  C44  C78 44 
C78 N45  N45  N 0 1 N N N 18.272 58.632 67.988 3.282  2.412  6.163  N45  C78 45 
C78 O46  O46  O 0 1 N N N 18.052 58.435 65.758 1.484  1.120  6.313  O46  C78 46 
C78 HN11 1HN1 H 0 0 N N N 11.316 55.278 60.058 -4.114 1.247  -6.957 HN11 C78 47 
C78 HN12 2HN1 H 0 0 N N N 10.331 54.589 58.918 -5.703 0.834  -7.313 HN12 C78 48 
C78 HC31 1HC3 H 0 0 N N N 10.227 55.589 56.606 -7.310 0.255  -5.601 HC31 C78 49 
C78 HC41 1HC4 H 0 0 N N N 11.750 55.938 54.785 -7.761 -0.056 -3.202 HC41 C78 50 
C78 HC51 1HC5 H 0 0 N N N 14.171 56.061 55.204 -5.972 0.312  -1.553 HC51 C78 51 
C78 HC61 1HC6 H 0 0 N N N 13.552 55.453 59.354 -3.266 1.312  -4.693 HC61 C78 52 
C78 HC81 1HC8 H 0 0 N N N 15.787 54.549 56.877 -3.855 1.396  -1.072 HC81 C78 53 
C78 HC82 2HC8 H 0 0 N N N 16.139 56.204 56.985 -2.725 1.811  -2.383 HC82 C78 54 
C78 H121 1H12 H 0 0 N N N 16.482 55.325 61.150 -1.223 -2.165 -1.240 H121 C78 55 
C78 H131 1H13 H 0 0 N N N 16.540 58.381 61.165 0.490  -2.440 0.300  H131 C78 56 
C78 H141 1H14 H 0 0 N N N 16.480 56.447 63.558 0.628  0.599  0.064  H141 C78 57 
C78 H142 2H14 H 0 0 N N N 16.457 58.128 63.662 1.865  -0.440 0.810  H142 C78 58 
C78 H161 1H16 H 0 0 N N N 14.544 59.451 62.665 0.284  0.595  -2.336 H161 C78 59 
C78 H171 1H17 H 0 0 N N N 12.023 59.419 61.916 1.285  0.204  -4.551 H171 C78 60 
C78 H181 1H18 H 0 0 N N N 14.538 55.196 62.776 3.251  -1.892 -0.548 H181 C78 61 
C78 H191 1H19 H 0 0 N N N 12.135 55.176 62.070 4.255  -2.293 -2.760 H191 C78 62 
C78 H251 1H25 H 0 0 N N N 9.102  60.303 61.481 5.843  0.377  -6.768 H251 C78 63 
C78 H271 1H27 H 0 0 N N N 10.168 59.671 59.354 3.120  1.323  -5.890 H271 C78 64 
C78 H281 1H28 H 0 0 N N N 18.356 59.325 61.724 0.889  -2.107 2.716  H281 C78 65 
C78 H301 1H30 H 0 0 N N N 20.594 60.422 63.167 1.208  -1.705 5.191  H301 C78 66 
C78 H302 2H30 H 0 0 N N N 22.070 59.914 62.504 -0.248 -2.105 6.133  H302 C78 67 
C78 H311 1H31 H 0 0 N N N 19.742 61.285 61.020 0.921  -3.780 3.865  H311 C78 68 
C78 H312 2H31 H 0 0 N N N 21.319 61.861 61.191 1.056  -4.146 5.601  H312 C78 69 
C78 H321 1H32 H 0 0 N N N 20.924 60.804 58.872 -0.787 -5.437 4.561  H321 C78 70 
C78 H322 2H32 H 0 0 N N N 22.293 60.159 59.644 -1.414 -4.285 5.764  H322 C78 71 
C78 H331 1H33 H 0 0 N N N 19.485 58.824 59.507 -1.313 -3.829 2.748  H331 C78 72 
C78 H332 2H33 H 0 0 N N N 20.870 58.301 58.686 -2.769 -4.229 3.689  H332 C78 73 
C78 H341 1H34 H 0 0 N N N 22.059 57.766 60.874 -2.483 -2.154 5.016  H341 C78 74 
C78 H342 2H34 H 0 0 N N N 20.640 56.899 60.710 -2.618 -1.788 3.279  H342 C78 75 
C78 H371 1H37 H 0 0 N N N 19.312 58.500 64.311 0.871  0.524  3.517  H371 C78 76 
C78 H381 1H38 H 0 0 N N N 21.652 57.055 65.579 -0.626 2.274  5.348  H381 C78 77 
C78 H391 1H39 H 0 0 N N N 19.140 55.988 64.359 -0.848 4.027  3.609  H391 C78 78 
C78 H392 2H39 H 0 0 N N N 20.667 55.214 64.562 -1.728 2.552  3.144  H392 C78 79 
C78 H401 1H40 H 0 0 N N N 18.371 54.869 65.863 -0.417 3.443  1.238  H401 C78 80 
C78 H402 2H40 H 0 0 N N N 19.919 54.102 66.082 0.191  1.848  1.741  H402 C78 81 
C78 H411 1H41 H 0 0 N N N 18.389 55.662 67.961 1.363  4.543  2.567  H411 C78 82 
C78 H412 2H41 H 0 0 N N N 19.751 54.679 68.243 2.059  3.434  1.361  H412 C78 83 
C78 H421 1H42 H 0 0 N N N 19.981 57.157 68.845 3.161  3.156  3.565  H421 C78 84 
C78 H422 2H42 H 0 0 N N N 21.302 56.441 68.042 2.281  1.681  3.100  H422 C78 85 
C78 H431 1H43 H 0 0 N N N 20.844 58.610 66.936 1.241  3.860  4.968  H431 C78 86 
C78 H451 1H45 H 0 0 N N N 18.825 58.521 68.837 3.729  1.922  6.870  H451 C78 87 
C78 H452 2H45 H 0 0 N N N 17.319 58.996 68.000 3.729  3.156  5.730  H452 C78 88 
# 
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 
C78 N1  C2   SING N N 1  
C78 N1  HN11 SING N N 2  
C78 N1  HN12 SING N N 3  
C78 C2  C3   DOUB Y N 4  
C78 C2  C6   SING Y N 5  
C78 C3  C4   SING Y N 6  
C78 C3  HC31 SING N N 7  
C78 C4  C5   DOUB Y N 8  
C78 C4  HC41 SING N N 9  
C78 C5  C7   SING Y N 10 
C78 C5  HC51 SING N N 11 
C78 C7  C6   DOUB Y N 12 
C78 C7  C8   SING N N 13 
C78 C6  HC61 SING N N 14 
C78 C8  O9   SING N N 15 
C78 C8  HC81 SING N N 16 
C78 C8  HC82 SING N N 17 
C78 O9  C10  SING N N 18 
C78 C10 O11  DOUB N N 19 
C78 C10 N12  SING N N 20 
C78 N12 C13  SING N N 21 
C78 N12 H121 SING N N 22 
C78 C13 C14  SING N N 23 
C78 C13 C21  SING N N 24 
C78 C13 H131 SING N N 25 
C78 C14 C15  SING N N 26 
C78 C14 H141 SING N N 27 
C78 C14 H142 SING N N 28 
C78 C15 C16  DOUB Y N 29 
C78 C15 C18  SING Y N 30 
C78 C16 C17  SING Y N 31 
C78 C16 H161 SING N N 32 
C78 C17 C20  DOUB Y N 33 
C78 C17 H171 SING N N 34 
C78 C18 C19  DOUB Y N 35 
C78 C18 H181 SING N N 36 
C78 C19 C20  SING Y N 37 
C78 C19 H191 SING N N 38 
C78 C20 O23  SING N N 39 
C78 C21 O22  DOUB N N 40 
C78 C21 N28  SING N N 41 
C78 O23 P24  SING N N 42 
C78 P24 O25  SING N N 43 
C78 P24 O26  DOUB N N 44 
C78 P24 O27  SING N N 45 
C78 O25 H251 SING N N 46 
C78 O27 H271 SING N N 47 
C78 N28 C29  SING N N 48 
C78 N28 H281 SING N N 49 
C78 C29 C30  SING N N 50 
C78 C29 C34  SING N N 51 
C78 C29 C35  SING N N 52 
C78 C30 C31  SING N N 53 
C78 C30 H301 SING N N 54 
C78 C30 H302 SING N N 55 
C78 C31 C32  SING N N 56 
C78 C31 H311 SING N N 57 
C78 C31 H312 SING N N 58 
C78 C32 C33  SING N N 59 
C78 C32 H321 SING N N 60 
C78 C32 H322 SING N N 61 
C78 C33 C34  SING N N 62 
C78 C33 H331 SING N N 63 
C78 C33 H332 SING N N 64 
C78 C34 H341 SING N N 65 
C78 C34 H342 SING N N 66 
C78 C35 O36  DOUB N N 67 
C78 C35 N37  SING N N 68 
C78 N37 C38  SING N N 69 
C78 N37 H371 SING N N 70 
C78 C38 C39  SING N N 71 
C78 C38 C43  SING N N 72 
C78 C38 H381 SING N N 73 
C78 C39 C40  SING N N 74 
C78 C39 H391 SING N N 75 
C78 C39 H392 SING N N 76 
C78 C40 C41  SING N N 77 
C78 C40 H401 SING N N 78 
C78 C40 H402 SING N N 79 
C78 C41 C42  SING N N 80 
C78 C41 H411 SING N N 81 
C78 C41 H412 SING N N 82 
C78 C42 C43  SING N N 83 
C78 C42 H421 SING N N 84 
C78 C42 H422 SING N N 85 
C78 C43 C44  SING N N 86 
C78 C43 H431 SING N N 87 
C78 C44 N45  SING N N 88 
C78 C44 O46  DOUB N N 89 
C78 N45 H451 SING N N 90 
C78 N45 H452 SING N N 91 
# 
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 
C78 SMILES           ACDLabs              10.04 O=C(NC1C(C(=O)N)CCCC1)C4(NC(=O)C(NC(=O)OCc2cccc(N)c2)Cc3ccc(OP(=O)(O)O)cc3)CCCCC4 
C78 InChI            InChI                1.02b 
;InChI=1/C31H42N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h6-8,11-14,17,24-26H,1-5,9-10,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1/f/h34-36,41-42H,33H2
;
C78 InChIKey         InChI                1.02b SLNOMHLVQNIGRT-BBLXOEFZDA 
C78 SMILES_CANONICAL CACTVS               3.341 NC(=O)[C@H]1CCCC[C@H]1NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4 
C78 SMILES           CACTVS               3.341 NC(=O)[CH]1CCCC[CH]1NC(=O)C2(CCCCC2)NC(=O)[CH](Cc3ccc(O[P](O)(O)=O)cc3)NC(=O)OCc4cccc(N)c4 
C78 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N)COC(=O)N[C@@H](Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H]4CCCC[C@@H]4C(=O)N 
C78 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)N)COC(=O)NC(Cc2ccc(cc2)OP(=O)(O)O)C(=O)NC3(CCCCC3)C(=O)NC4CCCCC4C(=O)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 
C78 "SYSTEMATIC NAME" ACDLabs              10.04 Nalpha-{[(3-aminobenzyl)oxy]carbonyl}-N-(1-{[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl}cyclohexyl)-O-phosphono-L-tyrosinamide                               
C78 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-aminocarbonylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate" 
# 
