data_672
# 
_chem_comp.id                                    672 
_chem_comp.name                                  (S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H54 N8 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-30 
_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                         Q72 
_chem_comp.formula_weight                        694.930 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     672 
_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        2GV7 
_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 
672 C2   C2   C 0 1 N N N 13.286 67.707 27.418 -0.513 4.434  2.593  C2   672 1   
672 C4   C4   C 0 1 N N N 13.533 69.233 27.464 -0.610 4.260  4.110  C4   672 2   
672 C3   C3   C 0 1 Y N N 14.602 66.912 27.546 -1.357 3.388  1.912  C3   672 3   
672 C9   C9   C 0 1 Y N N 14.580 65.670 28.211 -2.399 3.769  1.088  C9   672 4   
672 C8   C8   C 0 1 Y N N 15.757 64.872 28.368 -3.174 2.810  0.463  C8   672 5   
672 C13  C13  C 0 1 N N N 15.641 63.529 29.115 -4.309 3.226  -0.435 C13  672 6   
672 C15  C15  C 0 1 N N N 14.374 62.722 28.729 -5.510 3.640  0.418  C15  672 7   
672 C14  C14  C 0 1 N N N 15.663 63.795 30.646 -3.868 4.408  -1.301 C14  672 8   
672 C7   C7   C 0 1 Y N N 17.021 65.337 27.840 -2.906 1.468  0.663  C7   672 9   
672 S16  S16  S 0 1 N N N 18.549 64.331 28.032 -3.894 0.245  -0.132 S16  672 10  
672 N19  N19  N 0 1 N N N 18.324 63.043 27.020 -3.206 -0.065 -1.606 N19  672 11  
672 C20  C20  C 0 1 N N S 17.992 63.323 25.617 -1.826 -0.549 -1.683 C20  672 12  
672 C23  C23  C 0 1 N N N 19.094 62.747 24.674 -1.815 -1.974 -2.241 C23  672 13  
672 C24  C24  C 0 1 Y N N 18.932 61.250 24.353 -2.537 -2.892 -1.288 C24  672 14  
672 C29  C29  C 0 1 Y N N 19.589 60.285 25.181 -1.837 -3.531 -0.285 C29  672 15  
672 C28  C28  C 0 1 Y N N 19.444 58.896 24.915 -2.508 -4.376 0.600  C28  672 16  
672 C30  C30  C 0 1 N N N 20.100 57.932 25.723 -1.764 -5.060 1.682  C30  672 17  
672 N32  N32  N 0 1 N N N 20.062 56.614 25.402 -2.428 -5.897 2.551  N32  672 18  
672 N31  N31  N 0 1 N N N 20.797 58.300 26.807 -0.482 -4.870 1.812  N31  672 19  
672 C27  C27  C 0 1 Y N N 18.627 58.487 23.809 -3.880 -4.577 0.458  C27  672 20  
672 C26  C26  C 0 1 Y N N 17.977 59.439 22.982 -4.568 -3.936 -0.553 C26  672 21  
672 C25  C25  C 0 1 Y N N 18.126 60.818 23.243 -3.899 -3.096 -1.424 C25  672 22  
672 C21  C21  C 0 1 N N N 16.606 62.797 25.336 -1.027 0.351  -2.590 C21  672 23  
672 N33  N33  N 0 1 N N N 15.705 63.474 24.322 0.311  0.209  -2.673 N33  672 24  
672 C38  C38  C 0 1 N N N 16.233 64.634 23.637 1.088  0.996  -3.641 C38  672 25  
672 C37  C37  C 0 1 N N N 15.122 65.720 23.497 2.186  1.755  -2.886 C37  672 26  
672 N36  N36  N 0 1 N N N 13.797 65.117 23.621 2.893  0.810  -2.010 N36  672 27  
672 C39  C39  C 0 1 N N N 12.707 65.718 22.821 4.231  0.668  -2.094 C39  672 28  
672 C41  C41  C 0 1 N N N 12.973 66.954 21.994 4.958  -0.212 -1.109 C41  672 29  
672 C46  C46  C 0 1 N N N 13.084 66.506 20.502 6.418  -0.361 -1.541 C46  672 30  
672 C45  C45  C 0 1 N N N 13.251 67.716 19.563 7.146  -1.283 -0.557 C45  672 31  
672 N44  N44  N 0 1 N N N 12.078 68.685 19.844 6.969  -0.756 0.803  N44  672 32  
672 C47  C47  C 0 1 N N N 11.161 68.989 18.884 8.058  -0.518 1.608  C47  672 33  
672 N49  N49  N 0 1 N N N 11.357 68.604 17.609 7.887  0.076  2.837  N49  672 34  
672 N48  N48  N 0 1 N N N 10.027 69.662 19.190 9.252  -0.854 1.207  N48  672 35  
672 C43  C43  C 0 1 N N N 11.964 69.232 21.256 5.608  -0.490 1.286  C43  672 36  
672 C42  C42  C 0 1 N N N 11.819 68.019 22.215 4.898  0.423  0.282  C42  672 37  
672 O40  O40  O 0 1 N N N 11.586 65.214 22.846 4.849  1.247  -2.962 O40  672 38  
672 C35  C35  C 0 1 N N N 13.383 63.974 24.428 2.116  0.023  -1.043 C35  672 39  
672 C34  C34  C 0 1 N N N 14.398 62.859 24.190 1.019  -0.732 -1.794 C34  672 40  
672 O22  O22  O 0 1 N N N 16.208 61.801 25.951 -1.588 1.204  -3.245 O22  672 41  
672 O18  O18  O 0 1 N N N 18.616 63.798 29.383 -3.726 -0.942 0.630  O18  672 42  
672 O17  O17  O 0 1 N N N 19.705 65.069 27.559 -5.137 0.874  -0.411 O17  672 43  
672 C6   C6   C 0 1 Y N N 17.042 66.629 27.149 -1.865 1.086  1.488  C6   672 44  
672 C10  C10  C 0 1 N N N 18.334 67.230 26.545 -1.574 -0.376 1.706  C10  672 45  
672 C12  C12  C 0 1 N N N 18.869 68.386 27.427 -0.062 -0.584 1.817  C12  672 46  
672 C11  C11  C 0 1 N N N 18.100 67.763 25.108 -2.248 -0.843 2.998  C11  672 47  
672 C5   C5   C 0 1 Y N N 15.833 67.384 27.021 -1.087 2.046  2.109  C5   672 48  
672 C1   C1   C 0 1 N N N 12.564 67.362 26.102 0.945  4.277  2.154  C1   672 49  
672 H2   H2   H 0 1 N N N 12.658 67.421 28.275 -0.870 5.426  2.317  H2   672 50  
672 H41A 1H4  H 0 0 N N N 12.705 69.754 26.961 0.001  5.017  4.602  H41A 672 51  
672 H42  2H4  H 0 1 N N N 14.478 69.467 26.952 -1.648 4.372  4.422  H42  672 52  
672 H43  3H4  H 0 1 N N N 13.592 69.564 28.511 -0.252 3.269  4.386  H43  672 53  
672 H9   H9   H 0 1 N N N 13.646 65.309 28.615 -2.607 4.817  0.931  H9   672 54  
672 H13  H13  H 0 1 N N N 16.501 62.911 28.818 -4.590 2.391  -1.077 H13  672 55  
672 H151 1H15 H 0 0 N N N 14.673 61.764 28.278 -5.229 4.475  1.059  H151 672 56  
672 H152 2H15 H 0 0 N N N 13.779 63.298 28.006 -6.331 3.941  -0.232 H152 672 57  
672 H153 3H15 H 0 0 N N N 13.772 62.531 29.630 -5.824 2.798  1.035  H153 672 58  
672 H141 1H14 H 0 0 N N N 14.770 64.371 30.931 -3.012 4.113  -1.909 H141 672 59  
672 H142 2H14 H 0 0 N N N 16.566 64.366 30.906 -4.689 4.709  -1.951 H142 672 60  
672 H143 3H14 H 0 0 N N N 15.668 62.836 31.185 -3.587 5.243  -0.660 H143 672 61  
672 HN19 HN19 H 0 0 N N N 19.180 62.526 27.016 -3.717 0.074  -2.419 HN19 672 62  
672 H20  H20  H 0 1 N N N 17.976 64.405 25.421 -1.383 -0.546 -0.687 H20  672 63  
672 H231 1H23 H 0 0 N N N 20.053 62.858 25.201 -2.316 -1.989 -3.209 H231 672 64  
672 H232 2H23 H 0 0 N N N 19.052 63.303 23.726 -0.785 -2.310 -2.359 H232 672 65  
672 H29  H29  H 0 1 N N N 20.197 60.613 26.011 -0.774 -3.371 -0.180 H29  672 66  
672 H321 1H32 H 0 0 N N N 19.593 56.225 24.609 -3.383 -6.039 2.454  H321 672 67  
672 H322 2H32 H 0 0 N N N 20.577 56.094 26.083 -1.941 -6.345 3.261  H322 672 68  
672 HN31 HN31 H 0 0 N N N 20.744 59.293 26.912 0.005  -5.318 2.522  HN31 672 69  
672 H27  H27  H 0 1 N N N 18.504 57.434 23.602 -4.404 -5.233 1.137  H27  672 70  
672 H26  H26  H 0 1 N N N 17.368 59.109 22.153 -5.631 -4.092 -0.664 H26  672 71  
672 H25  H25  H 0 1 N N N 17.637 61.545 22.612 -4.441 -2.596 -2.213 H25  672 72  
672 H381 1H38 H 0 0 N N N 16.578 64.337 22.635 1.542  0.330  -4.374 H381 672 73  
672 H382 2H38 H 0 0 N N N 17.074 65.046 24.214 0.432  1.706  -4.145 H382 672 74  
672 H371 1H37 H 0 0 N N N 15.207 66.191 22.507 2.887  2.189  -3.598 H371 672 75  
672 H372 2H37 H 0 0 N N N 15.251 66.472 24.290 1.736  2.545  -2.283 H372 672 76  
672 H41  H41  H 0 1 N N N 13.911 67.442 22.297 4.485  -1.193 -1.081 H41  672 77  
672 H461 1H46 H 0 0 N N N 12.158 65.979 20.228 6.460  -0.792 -2.542 H461 672 78  
672 H462 2H46 H 0 0 N N N 13.959 65.848 20.393 6.899  0.617  -1.546 H462 672 79  
672 H451 1H45 H 0 0 N N N 13.244 67.394 18.511 6.725  -2.287 -0.618 H451 672 80  
672 H452 2H45 H 0 0 N N N 14.211 68.217 19.757 8.207  -1.314 -0.802 H452 672 81  
672 H491 1H49 H 0 0 N N N 12.150 68.091 17.281 6.994  0.252  3.170  H491 672 82  
672 H492 2H49 H 0 0 N N N 10.594 68.906 17.038 8.661  0.317  3.370  H492 672 83  
672 HN48 HN48 H 0 0 N N N 10.009 69.877 20.166 10.020 -0.686 1.775  HN48 672 84  
672 H431 1H43 H 0 0 N N N 11.095 69.900 21.343 5.062  -1.429 1.376  H431 672 85  
672 H432 2H43 H 0 0 N N N 12.863 69.812 21.512 5.655  0.002  2.258  H432 672 86  
672 H421 1H42 H 0 0 N N N 11.886 68.388 23.249 5.392  1.394  0.260  H421 672 87  
672 H422 2H42 H 0 0 N N N 10.850 67.534 22.026 3.857  0.551  0.579  H422 672 88  
672 H351 1H35 H 0 0 N N N 12.372 63.645 24.146 2.771  -0.688 -0.539 H351 672 89  
672 H352 2H35 H 0 0 N N N 13.363 64.248 25.493 1.662  0.689  -0.310 H352 672 90  
672 H341 1H34 H 0 0 N N N 14.267 62.036 24.909 0.318  -1.166 -1.081 H341 672 91  
672 H342 2H34 H 0 0 N N N 14.272 62.427 23.186 1.466  -1.522 -2.398 H342 672 92  
672 H10  H10  H 0 1 N N N 19.075 66.418 26.507 -1.960 -0.953 0.866  H10  672 93  
672 H121 1H12 H 0 0 N N N 18.152 69.220 27.412 0.333  0.039  2.619  H121 672 94  
672 H122 2H12 H 0 0 N N N 19.839 68.727 27.035 0.145  -1.632 2.035  H122 672 95  
672 H123 3H12 H 0 0 N N N 18.996 68.031 28.460 0.412  -0.309 0.875  H123 672 96  
672 H111 1H11 H 0 0 N N N 17.157 67.356 24.715 -1.863 -0.266 3.838  H111 672 97  
672 H112 2H11 H 0 0 N N N 18.933 67.450 24.461 -3.325 -0.694 2.919  H112 672 98  
672 H113 3H11 H 0 0 N N N 18.045 68.861 25.128 -2.038 -1.901 3.156  H113 672 99  
672 H5   H5   H 0 1 N N N 15.858 68.336 26.512 -0.273 1.748  2.753  H5   672 100 
672 H11  1H1  H 0 1 N N N 12.944 66.404 25.716 1.303  3.285  2.431  H11  672 101 
672 H12  2H1  H 0 1 N N N 12.750 68.155 25.363 1.014  4.400  1.074  H12  672 102 
672 H13A 3H1  H 0 0 N N N 11.483 67.280 26.287 1.556  5.034  2.647  H13A 672 103 
# 
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 
672 C2  C4   SING N N 1   
672 C2  C3   SING N N 2   
672 C2  C1   SING N N 3   
672 C2  H2   SING N N 4   
672 C4  H41A SING N N 5   
672 C4  H42  SING N N 6   
672 C4  H43  SING N N 7   
672 C3  C9   DOUB Y N 8   
672 C3  C5   SING Y N 9   
672 C9  C8   SING Y N 10  
672 C9  H9   SING N N 11  
672 C8  C13  SING N N 12  
672 C8  C7   DOUB Y N 13  
672 C13 C15  SING N N 14  
672 C13 C14  SING N N 15  
672 C13 H13  SING N N 16  
672 C15 H151 SING N N 17  
672 C15 H152 SING N N 18  
672 C15 H153 SING N N 19  
672 C14 H141 SING N N 20  
672 C14 H142 SING N N 21  
672 C14 H143 SING N N 22  
672 C7  S16  SING N N 23  
672 C7  C6   SING Y N 24  
672 S16 N19  SING N N 25  
672 S16 O18  DOUB N N 26  
672 S16 O17  DOUB N N 27  
672 N19 C20  SING N N 28  
672 N19 HN19 SING N N 29  
672 C20 C23  SING N N 30  
672 C20 C21  SING N N 31  
672 C20 H20  SING N N 32  
672 C23 C24  SING N N 33  
672 C23 H231 SING N N 34  
672 C23 H232 SING N N 35  
672 C24 C29  DOUB Y N 36  
672 C24 C25  SING Y N 37  
672 C29 C28  SING Y N 38  
672 C29 H29  SING N N 39  
672 C28 C30  SING N N 40  
672 C28 C27  DOUB Y N 41  
672 C30 N32  SING N N 42  
672 C30 N31  DOUB N E 43  
672 N32 H321 SING N N 44  
672 N32 H322 SING N N 45  
672 N31 HN31 SING N N 46  
672 C27 C26  SING Y N 47  
672 C27 H27  SING N N 48  
672 C26 C25  DOUB Y N 49  
672 C26 H26  SING N N 50  
672 C25 H25  SING N N 51  
672 C21 N33  SING N N 52  
672 C21 O22  DOUB N N 53  
672 N33 C38  SING N N 54  
672 N33 C34  SING N N 55  
672 C38 C37  SING N N 56  
672 C38 H381 SING N N 57  
672 C38 H382 SING N N 58  
672 C37 N36  SING N N 59  
672 C37 H371 SING N N 60  
672 C37 H372 SING N N 61  
672 N36 C39  SING N N 62  
672 N36 C35  SING N N 63  
672 C39 C41  SING N N 64  
672 C39 O40  DOUB N N 65  
672 C41 C46  SING N N 66  
672 C41 C42  SING N N 67  
672 C41 H41  SING N N 68  
672 C46 C45  SING N N 69  
672 C46 H461 SING N N 70  
672 C46 H462 SING N N 71  
672 C45 N44  SING N N 72  
672 C45 H451 SING N N 73  
672 C45 H452 SING N N 74  
672 N44 C47  SING N N 75  
672 N44 C43  SING N N 76  
672 C47 N49  SING N N 77  
672 C47 N48  DOUB N Z 78  
672 N49 H491 SING N N 79  
672 N49 H492 SING N N 80  
672 N48 HN48 SING N N 81  
672 C43 C42  SING N N 82  
672 C43 H431 SING N N 83  
672 C43 H432 SING N N 84  
672 C42 H421 SING N N 85  
672 C42 H422 SING N N 86  
672 C35 C34  SING N N 87  
672 C35 H351 SING N N 88  
672 C35 H352 SING N N 89  
672 C34 H341 SING N N 90  
672 C34 H342 SING N N 91  
672 C6  C10  SING N N 92  
672 C6  C5   DOUB Y N 93  
672 C10 C12  SING N N 94  
672 C10 C11  SING N N 95  
672 C10 H10  SING N N 96  
672 C12 H121 SING N N 97  
672 C12 H122 SING N N 98  
672 C12 H123 SING N N 99  
672 C11 H111 SING N N 100 
672 C11 H112 SING N N 101 
672 C11 H113 SING N N 102 
672 C5  H5   SING N N 103 
672 C1  H11  SING N N 104 
672 C1  H12  SING N N 105 
672 C1  H13A SING N N 106 
# 
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 
672 SMILES           ACDLabs              10.04 O=C(N2CCN(C(=O)C1CCN(C(=[N@H])N)CC1)CC2)C(NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)Cc4cc(C(=[N@H])N)ccc4 
672 InChI            InChI                1.02b 
;InChI=1/C36H54N8O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)49(47,48)41-31(19-25-8-7-9-27(18-25)33(37)38)35(46)43-16-14-42(15-17-43)34(45)26-10-12-44(13-11-26)36(39)40/h7-9,18,20-24,26,31,41H,10-17,19H2,1-6H3,(H3,37,38)(H3,39,40)/t31-/m0/s1/f/h37,39H,38,40H2/b37-33+,39-36-
;
672 InChIKey         InChI                1.02b KSEVHDWJTMMENT-VQAHMYHPDF 
672 SMILES_CANONICAL CACTVS               3.341 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(N)=N 
672 SMILES           CACTVS               3.341 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[CH](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(N)=N 
672 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCN(CC2)C(=O)C3CCN(CC3)/C(=N\[H])/N)NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)/N 
672 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1cccc(c1)CC(C(=O)N2CCN(CC2)C(=O)C3CCN(CC3)C(=N[H])N)NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)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 
672 "SYSTEMATIC NAME" ACDLabs              10.04 4-({4-[(2S)-3-(3-carbamimidoylphenyl)-2-({[2,4,6-tris(1-methylethyl)phenyl]sulfonyl}amino)propanoyl]piperazin-1-yl}carbonyl)piperidine-1-carboximidamide 
672 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[4-[(2S)-3-(3-carbamimidoylphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazin-1-yl]carbonylpiperidine-1-carboximidamide        
# 
