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 #