data_2V5
# 
_chem_comp.id                                    2V5 
_chem_comp.name                                  "N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H41 N7 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-09 
_chem_comp.pdbx_modified_date                    2014-11-07 
_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                        599.745 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2V5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4PI3 
_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 
2V5 C10 C1  C 0 1 N N N 11.739 6.975  -21.647 -0.813 1.941  -0.348 C10 2V5 1  
2V5 C11 C2  C 0 1 N N N 11.194 5.859  -22.601 -1.591 3.060  -1.044 C11 2V5 2  
2V5 C12 C3  C 0 1 N N N 10.627 4.753  -21.872 -1.107 4.416  -0.527 C12 2V5 3  
2V5 C15 C4  C 0 1 N N N 10.163 1.543  -22.210 -2.082 7.861  -1.315 C15 2V5 4  
2V5 C18 C5  C 0 1 N N N 13.758 8.039  -20.591 -0.449 -0.511 -0.272 C18 2V5 5  
2V5 C01 C6  C 0 1 N N N 15.911 2.622  -15.352 -7.369 -2.615 2.141  C01 2V5 6  
2V5 N02 N1  N 0 1 N N N 15.541 2.827  -16.777 -6.534 -1.438 1.867  N02 2V5 7  
2V5 C03 C7  C 0 1 N N N 16.545 2.937  -17.821 -6.062 -1.439 0.476  C03 2V5 8  
2V5 C04 C8  C 0 1 N N N 16.347 4.132  -18.650 -5.351 -0.115 0.181  C04 2V5 9  
2V5 N05 N2  N 0 1 N N N 14.984 4.468  -19.008 -4.302 0.088  1.192  N05 2V5 10 
2V5 C06 C9  C 0 1 N N N 14.755 5.363  -19.998 -3.037 0.377  0.829  C06 2V5 11 
2V5 O07 O1  O 0 1 N N N 15.675 5.971  -20.527 -2.204 0.632  1.677  O07 2V5 12 
2V5 N08 N3  N 0 1 N N N 13.385 5.646  -20.290 -2.695 0.385  -0.475 N08 2V5 13 
2V5 C09 C10 C 0 1 N N S 13.220 6.748  -21.203 -1.297 0.585  -0.865 C09 2V5 14 
2V5 O13 O2  O 0 1 N N N 10.216 3.792  -22.853 -1.834 5.460  -1.177 O13 2V5 15 
2V5 N14 N4  N 0 1 N N N 9.535  2.796  -22.351 -1.460 6.763  -0.768 N14 2V5 16 
2V5 N16 N5  N 0 1 N N N 9.509  0.466  -21.793 -1.719 9.126  -0.918 N16 2V5 17 
2V5 N17 N6  N 0 1 N N N 11.511 1.546  -22.602 -3.015 7.702  -2.211 N17 2V5 18 
2V5 O19 O3  O 0 1 N N N 13.465 8.346  -19.397 -0.857 -1.148 0.676  O19 2V5 19 
2V5 N20 N7  N 0 1 N N N 14.533 8.862  -21.342 0.763  -0.782 -0.795 N20 2V5 20 
2V5 C21 C11 C 0 1 N N S 15.069 10.098 -20.843 1.588  -1.847 -0.219 C21 2V5 21 
2V5 C22 C12 C 0 1 N N N 14.492 11.284 -21.576 3.040  -1.574 -0.517 C22 2V5 22 
2V5 C23 C13 C 0 1 N N N 14.792 11.328 -23.073 3.892  -1.418 0.466  C23 2V5 23 
2V5 S24 S1  S 0 1 N N N 15.740 12.781 -23.488 5.590  -1.099 0.119  S24 2V5 24 
2V5 O25 O4  O 0 1 N N N 14.839 13.914 -23.552 6.340  -2.002 0.920  O25 2V5 25 
2V5 O26 O5  O 0 1 N N N 16.847 12.903 -22.542 5.705  -1.037 -1.296 O26 2V5 26 
2V5 C27 C14 C 0 1 Y N N 16.405 12.396 -25.091 5.950  0.517  0.719  C27 2V5 27 
2V5 C28 C15 C 0 1 Y N N 17.707 12.859 -25.337 6.396  0.690  2.016  C28 2V5 28 
2V5 C29 C16 C 0 1 Y N N 18.273 12.655 -26.638 6.678  1.958  2.487  C29 2V5 29 
2V5 C30 C17 C 0 1 Y N N 17.517 11.938 -27.569 6.515  3.055  1.661  C30 2V5 30 
2V5 C31 C18 C 0 1 Y N N 16.234 11.447 -27.297 6.070  2.882  0.364  C31 2V5 31 
2V5 C32 C19 C 0 1 Y N N 15.691 11.747 -26.017 5.793  1.613  -0.109 C32 2V5 32 
2V5 C33 C20 C 0 1 N N N 16.626 10.095 -20.943 1.186  -3.190 -0.830 C33 2V5 33 
2V5 C34 C21 C 0 1 N N N 17.179 9.068  -19.881 -0.250 -3.526 -0.424 C34 2V5 34 
2V5 C35 C22 C 0 1 Y N N 18.710 8.929  -19.921 -0.646 -4.850 -1.026 C35 2V5 35 
2V5 C36 C23 C 0 1 Y N N 19.236 7.699  -20.331 -1.230 -4.892 -2.278 C36 2V5 36 
2V5 C37 C24 C 0 1 Y N N 20.721 7.641  -20.368 -1.594 -6.106 -2.830 C37 2V5 37 
2V5 C38 C25 C 0 1 Y N N 21.457 8.734  -20.033 -1.373 -7.278 -2.130 C38 2V5 38 
2V5 C39 C26 C 0 1 Y N N 20.963 9.949  -19.546 -0.788 -7.235 -0.878 C39 2V5 39 
2V5 C40 C27 C 0 1 Y N N 19.520 10.020 -19.505 -0.420 -6.022 -0.328 C40 2V5 40 
2V5 C41 C28 C 0 1 N N N 13.953 3.671  -18.530 -4.672 -0.032 2.611  C41 2V5 41 
2V5 C42 C29 C 0 1 N N N 14.234 3.435  -17.077 -5.410 -1.360 2.811  C42 2V5 42 
2V5 H1  H1  H 0 1 N N N 11.677 7.941  -22.170 0.250  2.052  -0.560 H1  2V5 43 
2V5 H2  H2  H 0 1 N N N 11.106 7.003  -20.748 -0.977 2.000  0.728  H2  2V5 44 
2V5 H3  H3  H 0 1 N N N 12.022 5.487  -23.222 -1.428 3.001  -2.120 H3  2V5 45 
2V5 H4  H4  H 0 1 N N N 10.417 6.293  -23.248 -2.655 2.948  -0.832 H4  2V5 46 
2V5 H5  H5  H 0 1 N N N 9.761  5.089  -21.282 -1.271 4.474  0.549  H5  2V5 47 
2V5 H6  H6  H 0 1 N N N 11.380 4.314  -21.201 -0.044 4.527  -0.739 H6  2V5 48 
2V5 H7  H7  H 0 1 N N N 14.999 2.568  -14.740 -6.788 -3.521 1.969  H7  2V5 49 
2V5 H8  H8  H 0 1 N N N 16.476 1.684  -15.251 -7.705 -2.589 3.178  H8  2V5 50 
2V5 H9  H9  H 0 1 N N N 16.532 3.463  -15.010 -8.235 -2.608 1.479  H9  2V5 51 
2V5 H11 H11 H 0 1 N N N 16.489 2.046  -18.463 -5.368 -2.266 0.328  H11 2V5 52 
2V5 H12 H12 H 0 1 N N N 17.539 2.990  -17.353 -6.913 -1.553 -0.196 H12 2V5 53 
2V5 H13 H13 H 0 1 N N N 16.908 3.984  -19.584 -4.900 -0.155 -0.811 H13 2V5 54 
2V5 H14 H14 H 0 1 N N N 16.767 4.989  -18.102 -6.069 0.704  0.223  H14 2V5 55 
2V5 H15 H15 H 0 1 N N N 12.620 5.132  -19.901 -3.375 0.257  -1.155 H15 2V5 56 
2V5 H16 H16 H 0 1 N N N 13.804 6.543  -22.112 -1.216 0.560  -1.951 H16 2V5 57 
2V5 H17 H17 H 0 1 N N N 8.583  2.921  -22.071 -0.766 6.882  -0.101 H17 2V5 58 
2V5 H18 H18 H 0 1 N N N 8.537  0.528  -21.567 -1.024 9.244  -0.251 H18 2V5 59 
2V5 H19 H19 H 0 1 N N N 9.988  -0.407 -21.705 -2.157 9.900  -1.304 H19 2V5 60 
2V5 H20 H20 H 0 1 N N N 11.924 0.638  -22.530 -3.454 8.476  -2.597 H20 2V5 61 
2V5 H21 H21 H 0 1 N N N 14.740 8.597  -22.284 1.089  -0.272 -1.553 H21 2V5 62 
2V5 H22 H22 H 0 1 N N N 14.808 10.196 -19.779 1.438  -1.879 0.860  H22 2V5 63 
2V5 H23 H23 H 0 1 N N N 13.910 12.046 -21.079 3.378  -1.507 -1.540 H23 2V5 64 
2V5 H25 H25 H 0 1 N N N 14.473 10.580 -23.784 3.554  -1.486 1.490  H25 2V5 65 
2V5 H27 H27 H 0 1 N N N 18.270 13.358 -24.563 6.523  -0.167 2.661  H27 2V5 66 
2V5 H28 H28 H 0 1 N N N 19.249 13.042 -26.890 7.026  2.093  3.501  H28 2V5 67 
2V5 H29 H29 H 0 1 N N N 17.942 11.754 -28.545 6.731  4.046  2.030  H29 2V5 68 
2V5 H30 H30 H 0 1 N N N 15.683 10.868 -28.024 5.942  3.739  -0.282 H30 2V5 69 
2V5 H31 H31 H 0 1 N N N 14.680 11.444 -25.788 5.445  1.478  -1.123 H31 2V5 70 
2V5 H32 H32 H 0 1 N N N 16.935 9.790  -21.954 1.251  -3.129 -1.917 H32 2V5 71 
2V5 H33 H33 H 0 1 N N N 17.016 11.101 -20.728 1.857  -3.969 -0.469 H33 2V5 72 
2V5 H34 H34 H 0 1 N N N 16.884 9.408  -18.877 -0.316 -3.587 0.662  H34 2V5 73 
2V5 H35 H35 H 0 1 N N N 16.732 8.083  -20.080 -0.922 -2.747 -0.785 H35 2V5 74 
2V5 H36 H36 H 0 1 N N N 18.613 6.859  -20.599 -1.403 -3.977 -2.825 H36 2V5 75 
2V5 H37 H37 H 0 1 N N N 21.217 6.728  -20.662 -2.051 -6.140 -3.808 H37 2V5 76 
2V5 H38 H38 H 0 1 N N N 22.527 8.657  -20.155 -1.658 -8.226 -2.561 H38 2V5 77 
2V5 H39 H39 H 0 1 N N N 21.602 10.760 -19.229 -0.616 -8.150 -0.331 H39 2V5 78 
2V5 H40 H40 H 0 1 N N N 19.046 10.923 -19.150 0.040  -5.989 0.648  H40 2V5 79 
2V5 H41 H41 H 0 1 N N N 12.988 4.185  -18.652 -3.772 -0.017 3.226  H41 2V5 80 
2V5 H42 H42 H 0 1 N N N 13.930 2.714  -19.073 -5.324 0.795  2.891  H42 2V5 81 
2V5 H43 H43 H 0 1 N N N 14.184 4.405  -16.560 -5.787 -1.416 3.832  H43 2V5 82 
2V5 H44 H44 H 0 1 N N N 13.452 2.769  -16.684 -4.725 -2.188 2.630  H44 2V5 83 
# 
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 
2V5 C30 C31 DOUB Y N 1  
2V5 C30 C29 SING Y N 2  
2V5 C31 C32 SING Y N 3  
2V5 C29 C28 DOUB Y N 4  
2V5 C32 C27 DOUB Y N 5  
2V5 C28 C27 SING Y N 6  
2V5 C27 S24 SING N N 7  
2V5 O25 S24 DOUB N N 8  
2V5 S24 C23 SING N N 9  
2V5 S24 O26 DOUB N N 10 
2V5 C23 C22 DOUB N E 11 
2V5 O13 N14 SING N N 12 
2V5 O13 C12 SING N N 13 
2V5 N17 C15 DOUB N N 14 
2V5 C11 C12 SING N N 15 
2V5 C11 C10 SING N N 16 
2V5 N14 C15 SING N N 17 
2V5 C15 N16 SING N N 18 
2V5 C10 C09 SING N N 19 
2V5 C22 C21 SING N N 20 
2V5 N20 C21 SING N N 21 
2V5 N20 C18 SING N N 22 
2V5 C09 C18 SING N N 23 
2V5 C09 N08 SING N N 24 
2V5 C33 C21 SING N N 25 
2V5 C33 C34 SING N N 26 
2V5 C18 O19 DOUB N N 27 
2V5 O07 C06 DOUB N N 28 
2V5 C37 C36 DOUB Y N 29 
2V5 C37 C38 SING Y N 30 
2V5 C36 C35 SING Y N 31 
2V5 N08 C06 SING N N 32 
2V5 C38 C39 DOUB Y N 33 
2V5 C06 N05 SING N N 34 
2V5 C35 C34 SING N N 35 
2V5 C35 C40 DOUB Y N 36 
2V5 C39 C40 SING Y N 37 
2V5 N05 C04 SING N N 38 
2V5 N05 C41 SING N N 39 
2V5 C04 C03 SING N N 40 
2V5 C41 C42 SING N N 41 
2V5 C03 N02 SING N N 42 
2V5 C42 N02 SING N N 43 
2V5 N02 C01 SING N N 44 
2V5 C10 H1  SING N N 45 
2V5 C10 H2  SING N N 46 
2V5 C11 H3  SING N N 47 
2V5 C11 H4  SING N N 48 
2V5 C12 H5  SING N N 49 
2V5 C12 H6  SING N N 50 
2V5 C01 H7  SING N N 51 
2V5 C01 H8  SING N N 52 
2V5 C01 H9  SING N N 53 
2V5 C03 H11 SING N N 54 
2V5 C03 H12 SING N N 55 
2V5 C04 H13 SING N N 56 
2V5 C04 H14 SING N N 57 
2V5 N08 H15 SING N N 58 
2V5 C09 H16 SING N N 59 
2V5 N14 H17 SING N N 60 
2V5 N16 H18 SING N N 61 
2V5 N16 H19 SING N N 62 
2V5 N17 H20 SING N N 63 
2V5 N20 H21 SING N N 64 
2V5 C21 H22 SING N N 65 
2V5 C22 H23 SING N N 66 
2V5 C23 H25 SING N N 67 
2V5 C28 H27 SING N N 68 
2V5 C29 H28 SING N N 69 
2V5 C30 H29 SING N N 70 
2V5 C31 H30 SING N N 71 
2V5 C32 H31 SING N N 72 
2V5 C33 H32 SING N N 73 
2V5 C33 H33 SING N N 74 
2V5 C34 H34 SING N N 75 
2V5 C34 H35 SING N N 76 
2V5 C36 H36 SING N N 77 
2V5 C37 H37 SING N N 78 
2V5 C38 H38 SING N N 79 
2V5 C39 H39 SING N N 80 
2V5 C40 H40 SING N N 81 
2V5 C41 H41 SING N N 82 
2V5 C41 H42 SING N N 83 
2V5 C42 H43 SING N N 84 
2V5 C42 H44 SING N N 85 
# 
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 
2V5 SMILES           ACDLabs              12.01 "O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCONC(=[N@H])N" 
2V5 InChI            InChI                1.03  
"InChI=1S/C29H41N7O5S/c1-35-17-19-36(20-18-35)29(38)33-26(13-8-21-41-34-28(30)31)27(37)32-24(15-14-23-9-4-2-5-10-23)16-22-42(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,32,37)(H,33,38)(H4,30,31,34)/t24-,26-/m0/s1" 
2V5 InChIKey         InChI                1.03  DZJHVBWYGRMDSW-AHWVRZQESA-N 
2V5 SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)C(=O)N[C@@H](CCCONC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ccccc3" 
2V5 SMILES           CACTVS               3.385 "CN1CCN(CC1)C(=O)N[CH](CCCONC(N)=N)C(=O)N[CH](CCc2ccccc2)C=C[S](=O)(=O)c3ccccc3" 
2V5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(\N)/NOCCC[C@@H](C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C" 
2V5 SMILES           "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)C(=O)NC(CCCONC(=N)N)C(=O)NC(CCc2ccccc2)C=CS(=O)(=O)c3ccccc3" 
# 
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 
2V5 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide"       
2V5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2S)-5-carbamimidamidooxy-1-oxidanylidene-1-[[(3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino]pentan-2-yl]-4-methyl-piperazine-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2V5 "Create component"  2014-05-09 RCSB 
2V5 "Modify descriptor" 2014-09-05 RCSB 
2V5 "Initial release"   2014-11-12 RCSB 
# 
