data_7DU # _chem_comp.id 7DU _chem_comp.name "(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H42 N10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-12 _chem_comp.pdbx_modified_date 2017-06-23 _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 626.707 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7DU _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 5M25 _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 7DU NDJ N1 N 0 1 N N N -12.535 22.348 8.176 -8.678 0.479 -0.512 NDJ 7DU 1 7DU CDG C1 C 0 1 Y N N -11.517 23.336 7.950 -7.381 0.847 -0.287 CDG 7DU 2 7DU CDH C2 C 0 1 Y N N -11.053 23.584 6.657 -6.860 0.824 1.010 CDH 7DU 3 7DU CDI C3 C 0 1 Y N N -10.045 24.550 6.427 -5.551 1.196 1.230 CDI 7DU 4 7DU CDF C4 C 0 1 Y N N -10.979 24.059 9.034 -6.567 1.242 -1.352 CDF 7DU 5 7DU CDE C5 C 0 1 Y N N -9.984 25.026 8.804 -5.260 1.611 -1.116 CDE 7DU 6 7DU CDD C6 C 0 1 Y N N -9.520 25.273 7.507 -4.753 1.592 0.171 CDD 7DU 7 7DU CDC C7 C 0 1 N N N -8.484 26.296 7.286 -3.323 1.997 0.421 CDC 7DU 8 7DU NDB N2 N 0 1 N N N -8.398 26.629 5.863 -2.456 0.821 0.317 NDB 7DU 9 7DU CAZ C8 C 0 1 N N N -7.442 25.844 5.062 -1.127 0.945 0.503 CAZ 7DU 10 7DU OBB O1 O 0 1 N N N -6.782 24.970 5.573 -0.649 2.030 0.756 OBB 7DU 11 7DU CAY C9 C 0 1 N N S -7.287 26.110 3.580 -0.235 -0.266 0.396 CAY 7DU 12 7DU CAX C10 C 0 1 N N N -6.120 27.013 3.380 -0.659 -1.305 1.436 CAX 7DU 13 7DU NBA N3 N 0 1 N N N -8.511 26.637 3.048 1.154 0.129 0.638 NBA 7DU 14 7DU CAN C11 C 0 1 N N N -9.684 25.810 2.894 2.162 -0.605 0.126 CAN 7DU 15 7DU OAP O2 O 0 1 N N N -9.646 24.653 3.235 1.918 -1.592 -0.535 OAP 7DU 16 7DU CAM C12 C 0 1 N N S -10.969 26.375 2.322 3.592 -0.199 0.376 CAM 7DU 17 7DU CAW C13 C 0 1 N N N -10.926 26.335 0.799 3.830 1.202 -0.191 CAW 7DU 18 7DU CAR C14 C 0 1 N N N -10.463 24.947 0.277 5.243 1.665 0.171 CAR 7DU 19 7DU CAQ C15 C 0 1 N N N -10.407 24.920 -1.272 5.482 3.066 -0.395 CAQ 7DU 20 7DU NAV N4 N 0 1 N N N -11.330 25.849 -1.893 6.835 3.509 -0.049 NAV 7DU 21 7DU CAU C16 C 0 1 N N N -12.580 25.347 -2.449 7.278 4.746 -0.453 CAU 7DU 22 7DU NAT N5 N 0 1 N N N -12.861 24.058 -2.339 8.547 5.161 -0.128 NAT 7DU 23 7DU NAS N6 N 0 1 N N N -13.419 26.152 -3.034 6.494 5.525 -1.145 NAS 7DU 24 7DU NAO N7 N 0 1 N N N -11.134 27.737 2.707 4.491 -1.151 -0.281 NAO 7DU 25 7DU CAJ C17 C 0 1 N N N -11.270 28.026 4.107 5.747 -1.319 0.179 CAJ 7DU 26 7DU OAL O3 O 0 1 N N N -11.260 27.153 4.907 6.132 -0.683 1.137 OAL 7DU 27 7DU CAI C18 C 0 1 N N S -11.428 29.471 4.538 6.672 -2.298 -0.497 CAI 7DU 28 7DU CAH C19 C 0 1 N N N -12.849 29.897 4.309 6.064 -3.701 -0.434 CAH 7DU 29 7DU NAK N8 N 0 1 N N N -10.589 30.274 3.711 7.968 -2.297 0.186 NAK 7DU 30 7DU C C20 C 0 1 N N N -9.155 30.119 3.679 9.080 -2.668 -0.478 C 7DU 31 7DU O O4 O 0 1 N N N -8.627 29.272 4.381 9.009 -3.003 -1.642 O 7DU 32 7DU CA C21 C 0 1 N N S -8.334 31.046 2.781 10.414 -2.666 0.224 CA 7DU 33 7DU N N9 N 0 1 N N N -7.416 31.781 3.581 11.352 -3.530 -0.505 N 7DU 34 7DU CB C22 C 0 1 N N N -7.586 30.328 1.687 10.964 -1.239 0.271 CB 7DU 35 7DU OG O5 O 0 1 N N N -8.395 29.258 1.193 12.170 -1.219 1.037 OG 7DU 36 7DU CDR C23 C 0 1 N N N -17.251 18.452 11.007 -14.781 -1.405 -0.460 CDR 7DU 37 7DU ODS O6 O 0 1 N N N -18.148 18.246 9.897 -14.839 -2.809 -0.719 ODS 7DU 38 7DU CDO C24 C 0 1 Y N N -16.065 19.348 10.566 -13.351 -0.998 -0.211 CDO 7DU 39 7DU CDP C25 C 0 1 Y N N -14.948 19.443 11.391 -12.553 -0.602 -1.270 CDP 7DU 40 7DU CDQ C26 C 0 1 Y N N -13.841 20.256 11.011 -11.244 -0.230 -1.050 CDQ 7DU 41 7DU CDN C27 C 0 1 Y N N -16.090 20.081 9.337 -12.844 -1.018 1.077 CDN 7DU 42 7DU CDM C28 C 0 1 Y N N -14.993 20.891 8.964 -11.537 -0.648 1.313 CDM 7DU 43 7DU CDL C29 C 0 1 Y N N -13.860 20.980 9.797 -10.723 -0.253 0.247 CDL 7DU 44 7DU NDK N10 N 0 1 N N N -12.721 21.797 9.454 -9.426 0.115 0.473 NDK 7DU 45 7DU H1 H1 H 0 1 N N N -11.467 23.034 5.825 -7.482 0.516 1.838 H1 7DU 46 7DU H2 H2 H 0 1 N N N -9.682 24.729 5.426 -5.147 1.179 2.232 H2 7DU 47 7DU H3 H3 H 0 1 N N N -11.330 23.871 10.038 -6.962 1.258 -2.357 H3 7DU 48 7DU H4 H4 H 0 1 N N N -9.575 25.582 9.635 -4.630 1.917 -1.939 H4 7DU 49 7DU H5 H5 H 0 1 N N N -7.513 25.909 7.628 -3.021 2.738 -0.320 H5 7DU 50 7DU H6 H6 H 0 1 N N N -8.740 27.201 7.856 -3.236 2.426 1.419 H6 7DU 51 7DU H7 H7 H 0 1 N N N -8.958 27.351 5.456 -2.839 -0.047 0.114 H7 7DU 52 7DU H8 H8 H 0 1 N N N -7.068 25.152 3.086 -0.323 -0.694 -0.602 H8 7DU 53 7DU H9 H9 H 0 1 N N N -5.219 26.550 3.809 -0.572 -0.876 2.434 H9 7DU 54 7DU H10 H10 H 0 1 N N N -5.968 27.182 2.304 -1.694 -1.598 1.256 H10 7DU 55 7DU H11 H11 H 0 1 N N N -6.311 27.975 3.879 -0.014 -2.180 1.359 H11 7DU 56 7DU H12 H12 H 0 1 N N N -8.552 27.599 2.778 1.349 0.918 1.167 H12 7DU 57 7DU H13 H13 H 0 1 N N N -11.818 25.770 2.674 3.787 -0.196 1.448 H13 7DU 58 7DU H14 H14 H 0 1 N N N -10.225 27.103 0.441 3.722 1.179 -1.275 H14 7DU 59 7DU H15 H15 H 0 1 N N N -11.932 26.546 0.408 3.102 1.894 0.233 H15 7DU 60 7DU H16 H16 H 0 1 N N N -11.170 24.179 0.624 5.352 1.688 1.255 H16 7DU 61 7DU H17 H17 H 0 1 N N N -9.461 24.730 0.676 5.972 0.973 -0.252 H17 7DU 62 7DU H18 H18 H 0 1 N N N -10.652 23.903 -1.613 5.373 3.043 -1.480 H18 7DU 63 7DU H19 H19 H 0 1 N N N -9.386 25.177 -1.589 4.754 3.757 0.028 H19 7DU 64 7DU H20 H20 H 0 1 N N N -11.111 26.824 -1.939 7.418 2.929 0.466 H20 7DU 65 7DU H21 H21 H 0 1 N N N -12.219 23.444 -1.879 9.130 4.582 0.386 H21 7DU 66 7DU H22 H22 H 0 1 N N N -13.715 23.698 -2.715 8.860 6.034 -0.414 H22 7DU 67 7DU H23 H23 H 0 1 N N N -13.091 27.097 -3.039 5.598 5.231 -1.374 H23 7DU 68 7DU H25 H25 H 0 1 N N N -11.154 28.468 2.025 4.183 -1.660 -1.047 H25 7DU 69 7DU H26 H26 H 0 1 N N N -11.165 29.578 5.601 6.810 -2.008 -1.539 H26 7DU 70 7DU H27 H27 H 0 1 N N N -13.519 29.292 4.937 5.100 -3.702 -0.942 H27 7DU 71 7DU H28 H28 H 0 1 N N N -12.960 30.959 4.572 6.734 -4.409 -0.923 H28 7DU 72 7DU H29 H29 H 0 1 N N N -13.109 29.753 3.250 5.926 -3.991 0.607 H29 7DU 73 7DU H30 H30 H 0 1 N N N -11.011 30.971 3.131 8.026 -2.028 1.116 H30 7DU 74 7DU H31 H31 H 0 1 N N N -9.033 31.749 2.304 10.289 -3.041 1.240 H31 7DU 75 7DU H32 H32 H 0 1 N N N -7.913 32.257 4.307 11.485 -3.203 -1.450 H32 7DU 76 7DU H33 H33 H 0 1 N N N -6.752 31.154 3.988 12.234 -3.596 -0.019 H33 7DU 77 7DU H35 H35 H 0 1 N N N -6.645 29.924 2.088 11.172 -0.897 -0.743 H35 7DU 78 7DU H36 H36 H 0 1 N N N -7.365 31.030 0.870 10.228 -0.581 0.733 H36 7DU 79 7DU H37 H37 H 0 1 N N N -7.929 28.801 0.503 12.575 -0.344 1.109 H37 7DU 80 7DU H38 H38 H 0 1 N N N -17.794 18.943 11.828 -15.168 -0.860 -1.321 H38 7DU 81 7DU H39 H39 H 0 1 N N N -16.866 17.480 11.351 -15.383 -1.172 0.418 H39 7DU 82 7DU H40 H40 H 0 1 N N N -18.872 17.697 10.172 -15.731 -3.141 -0.889 H40 7DU 83 7DU H41 H41 H 0 1 N N N -14.920 18.898 12.323 -12.957 -0.586 -2.272 H41 7DU 84 7DU H42 H42 H 0 1 N N N -12.978 20.320 11.657 -10.622 0.078 -1.877 H42 7DU 85 7DU H43 H43 H 0 1 N N N -16.952 20.015 8.690 -13.474 -1.323 1.899 H43 7DU 86 7DU H44 H44 H 0 1 N N N -15.023 21.444 8.037 -11.143 -0.664 2.318 H44 7DU 87 # 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 7DU NAS CAU DOUB N N 1 7DU CAU NAT SING N N 2 7DU CAU NAV SING N N 3 7DU NAV CAQ SING N N 4 7DU CAQ CAR SING N N 5 7DU CAR CAW SING N N 6 7DU CAW CAM SING N N 7 7DU OG CB SING N N 8 7DU CB CA SING N N 9 7DU CAM NAO SING N N 10 7DU CAM CAN SING N N 11 7DU NAO CAJ SING N N 12 7DU CA N SING N N 13 7DU CA C SING N N 14 7DU CAN NBA SING N N 15 7DU CAN OAP DOUB N N 16 7DU NBA CAY SING N N 17 7DU CAX CAY SING N N 18 7DU CAY CAZ SING N N 19 7DU C NAK SING N N 20 7DU C O DOUB N N 21 7DU NAK CAI SING N N 22 7DU CAJ CAI SING N N 23 7DU CAJ OAL DOUB N N 24 7DU CAH CAI SING N N 25 7DU CAZ OBB DOUB N N 26 7DU CAZ NDB SING N N 27 7DU NDB CDC SING N N 28 7DU CDI CDH DOUB Y N 29 7DU CDI CDD SING Y N 30 7DU CDH CDG SING Y N 31 7DU CDC CDD SING N N 32 7DU CDD CDE DOUB Y N 33 7DU CDG NDJ SING N N 34 7DU CDG CDF DOUB Y N 35 7DU NDJ NDK DOUB N N 36 7DU CDE CDF SING Y N 37 7DU CDM CDN DOUB Y N 38 7DU CDM CDL SING Y N 39 7DU CDN CDO SING Y N 40 7DU NDK CDL SING N N 41 7DU CDL CDQ DOUB Y N 42 7DU ODS CDR SING N N 43 7DU CDO CDR SING N N 44 7DU CDO CDP DOUB Y N 45 7DU CDQ CDP SING Y N 46 7DU CDH H1 SING N N 47 7DU CDI H2 SING N N 48 7DU CDF H3 SING N N 49 7DU CDE H4 SING N N 50 7DU CDC H5 SING N N 51 7DU CDC H6 SING N N 52 7DU NDB H7 SING N N 53 7DU CAY H8 SING N N 54 7DU CAX H9 SING N N 55 7DU CAX H10 SING N N 56 7DU CAX H11 SING N N 57 7DU NBA H12 SING N N 58 7DU CAM H13 SING N N 59 7DU CAW H14 SING N N 60 7DU CAW H15 SING N N 61 7DU CAR H16 SING N N 62 7DU CAR H17 SING N N 63 7DU CAQ H18 SING N N 64 7DU CAQ H19 SING N N 65 7DU NAV H20 SING N N 66 7DU NAT H21 SING N N 67 7DU NAT H22 SING N N 68 7DU NAS H23 SING N N 69 7DU NAO H25 SING N N 70 7DU CAI H26 SING N N 71 7DU CAH H27 SING N N 72 7DU CAH H28 SING N N 73 7DU CAH H29 SING N N 74 7DU NAK H30 SING N N 75 7DU CA H31 SING N N 76 7DU N H32 SING N N 77 7DU N H33 SING N N 78 7DU CB H35 SING N N 79 7DU CB H36 SING N N 80 7DU OG H37 SING N N 81 7DU CDR H38 SING N N 82 7DU CDR H39 SING N N 83 7DU ODS H40 SING N N 84 7DU CDP H41 SING N N 85 7DU CDQ H42 SING N N 86 7DU CDN H43 SING N N 87 7DU CDM H44 SING N N 88 # 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 7DU InChI InChI 1.03 ;InChI=1S/C29H42N10O6/c1-17(25(42)34-14-19-5-9-21(10-6-19)38-39-22-11-7-20(15-40)8-12-22)36-28(45)24(4-3-13-33-29(31)32)37-26(43)18(2)35-27(44)23(30)16-41/h5-12,17-18,23-24,40-41H,3-4,13-16,30H2,1-2H3,(H,34,42)(H,35,44)(H,36,45)(H,37,43)(H4,31,32,33)/b39-38+/t17-,18-,23-,24-/m0/s1 ; 7DU InChIKey InChI 1.03 RPZSYSCUIBAZSW-SSRLOPQKSA-N 7DU SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2" 7DU SMILES CACTVS 3.385 "C[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2" 7DU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NCCC[C@@H](C(=O)N[C@@H](C)C(=O)NCc1ccc(cc1)/N=N/c2ccc(cc2)CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)N" 7DU SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)NCc1ccc(cc1)N=Nc2ccc(cc2)CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)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 7DU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7DU "Create component" 2016-10-12 RCSB 7DU "Initial release" 2017-06-28 RCSB #