data_7DC # _chem_comp.id 7DC _chem_comp.name "4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H49 N11 O7" _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 723.822 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7DC _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 5M23 _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 7DC CBD C1 C 0 1 N N N -19.100 17.182 14.015 15.495 -0.074 -0.052 CBD 7DC 1 7DC OBF O1 O 0 1 N N N -18.924 18.292 14.519 14.958 -1.130 0.183 OBF 7DC 2 7DC CBC C2 C 0 1 N N S -17.932 16.527 13.259 14.682 1.195 -0.082 CBC 7DC 3 7DC CBI C3 C 0 1 N N N -17.133 15.612 14.200 15.213 2.165 0.975 CBI 7DC 4 7DC CBH C4 C 0 1 N N N -16.336 14.555 13.415 16.678 2.491 0.678 CBH 7DC 5 7DC CBG C5 C 0 1 N N N -16.245 16.377 15.120 14.388 3.454 0.945 CBG 7DC 6 7DC NBE N1 N 0 1 N N N -17.040 17.504 12.770 13.279 0.883 0.202 NBE 7DC 7 7DC CDR C6 C 0 1 N N N -16.880 17.780 11.324 12.462 0.488 -0.794 CDR 7DC 8 7DC ODS O2 O 0 1 N N N -17.533 17.157 10.465 12.888 0.391 -1.928 ODS 7DC 9 7DC CDO C7 C 0 1 Y N N -15.806 18.885 10.871 11.046 0.173 -0.507 CDO 7DC 10 7DC CDP C8 C 0 1 Y N N -15.819 19.415 9.580 10.555 0.290 0.795 CDP 7DC 11 7DC CDQ C9 C 0 1 Y N N -14.845 20.386 9.198 9.237 -0.002 1.063 CDQ 7DC 12 7DC CDN C10 C 0 1 Y N N -14.817 19.305 11.785 10.199 -0.235 -1.540 CDN 7DC 13 7DC CDM C11 C 0 1 Y N N -13.864 20.249 11.402 8.881 -0.528 -1.274 CDM 7DC 14 7DC CDL C12 C 0 1 Y N N -13.880 20.797 10.091 8.390 -0.417 0.031 CDL 7DC 15 7DC NDK N2 N 0 1 N N N -12.893 21.787 9.704 7.081 -0.708 0.296 NDK 7DC 16 7DC NDJ N3 N 0 1 N N N -12.297 21.828 8.425 6.300 -1.091 -0.657 NDJ 7DC 17 7DC CDG C13 C 0 1 Y N N -11.350 22.883 8.083 4.992 -1.382 -0.392 CDG 7DC 18 7DC CDH C14 C 0 1 Y N N -11.055 23.200 6.756 4.495 -1.261 0.909 CDH 7DC 19 7DC CDI C15 C 0 1 Y N N -10.153 24.217 6.470 3.173 -1.556 1.168 CDI 7DC 20 7DC CDF C16 C 0 1 Y N N -10.705 23.579 9.106 4.142 -1.797 -1.422 CDF 7DC 21 7DC CDE C17 C 0 1 Y N N -9.793 24.592 8.820 2.823 -2.089 -1.147 CDE 7DC 22 7DC CDD C18 C 0 1 Y N N -9.504 24.932 7.513 2.339 -1.972 0.145 CDD 7DC 23 7DC CDC C19 C 0 1 N N N -8.492 26.055 7.248 0.896 -2.294 0.437 CDC 7DC 24 7DC NDB N4 N 0 1 N N N -8.378 26.387 5.867 0.085 -1.085 0.278 NDB 7DC 25 7DC CAZ C20 C 0 1 N N N -7.299 25.789 5.107 -1.245 -1.133 0.490 CAZ 7DC 26 7DC OBB O3 O 0 1 N N N -6.536 25.021 5.629 -1.770 -2.178 0.812 OBB 7DC 27 7DC CAY C21 C 0 1 N N S -7.171 26.079 3.655 -2.080 0.111 0.326 CAY 7DC 28 7DC CAX C22 C 0 1 N N N -5.925 26.827 3.316 -1.590 1.186 1.299 CAX 7DC 29 7DC NBA N5 N 0 1 N N N -8.415 26.639 3.114 -3.483 -0.202 0.610 NBA 7DC 30 7DC CAN C23 C 0 1 N N N -9.504 25.793 2.774 -4.463 0.550 0.072 CAN 7DC 31 7DC OAP O4 O 0 1 N N N -9.476 24.583 2.918 -4.184 1.485 -0.649 OAP 7DC 32 7DC CAM C24 C 0 1 N N S -10.774 26.411 2.177 -5.906 0.228 0.364 CAM 7DC 33 7DC CAW C25 C 0 1 N N N -10.589 26.423 0.656 -6.220 -1.190 -0.117 CAW 7DC 34 7DC CAR C26 C 0 1 N N N -10.427 24.987 0.084 -7.648 -1.562 0.290 CAR 7DC 35 7DC CAQ C27 C 0 1 N N N -10.388 24.941 -1.451 -7.962 -2.980 -0.191 CAQ 7DC 36 7DC NAV N6 N 0 1 N N N -11.417 25.771 -2.092 -9.328 -3.336 0.199 NAV 7DC 37 7DC CAU C28 C 0 1 N N N -12.644 25.195 -2.662 -9.836 -4.572 -0.127 CAU 7DC 38 7DC NAT N7 N 0 1 N N N -12.790 23.861 -2.529 -11.118 -4.906 0.239 NAT 7DC 39 7DC NAS N8 N 0 1 N N N -13.593 25.989 -3.308 -9.102 -5.426 -0.784 NAS 7DC 40 7DC NAO N9 N 0 1 N N N -10.963 27.741 2.615 -6.771 1.184 -0.334 NAO 7DC 41 7DC CAJ C29 C 0 1 N N N -11.122 28.027 4.019 -8.009 1.438 0.133 CAJ 7DC 42 7DC OAL O5 O 0 1 N N N -11.098 27.133 4.810 -8.408 0.877 1.131 OAL 7DC 43 7DC CAI C30 C 0 1 N N S -11.338 29.406 4.454 -8.898 2.421 -0.585 CAI 7DC 44 7DC CAH C31 C 0 1 N N N -12.805 29.827 4.222 -8.223 3.794 -0.611 CAH 7DC 45 7DC NAK N10 N 0 1 N N N -10.547 30.297 3.609 -10.181 2.521 0.116 NAK 7DC 46 7DC C C32 C 0 1 N N N -9.062 30.253 3.658 -11.285 2.907 -0.553 C 7DC 47 7DC O O6 O 0 1 N N N -8.512 29.456 4.407 -11.217 3.172 -1.735 O 7DC 48 7DC CA C33 C 0 1 N N S -8.200 31.242 2.722 -12.605 3.010 0.167 CA 7DC 49 7DC N N11 N 0 1 N N N -7.313 31.941 3.592 -13.514 3.875 -0.597 N 7DC 50 7DC CB C34 C 0 1 N N N -7.424 30.347 1.819 -13.221 1.616 0.303 CB 7DC 51 7DC OG O7 O 0 1 N N N -8.375 29.366 1.282 -14.414 1.697 1.087 OG 7DC 52 7DC H1 H1 H 0 1 N N N -20.052 16.680 14.102 16.559 -0.038 -0.236 H1 7DC 53 7DC H2 H2 H 0 1 N N N -18.337 15.923 12.433 14.760 1.653 -1.068 H2 7DC 54 7DC H3 H3 H 0 1 N N N -17.863 15.070 14.818 15.135 1.707 1.961 H3 7DC 55 7DC H4 H4 H 0 1 N N N -15.778 13.919 14.118 16.756 2.950 -0.308 H4 7DC 56 7DC H5 H5 H 0 1 N N N -17.029 13.933 12.830 17.056 3.183 1.431 H5 7DC 57 7DC H6 H6 H 0 1 N N N -15.631 15.057 12.736 17.266 1.574 0.700 H6 7DC 58 7DC H7 H7 H 0 1 N N N -15.698 15.677 15.769 13.344 3.221 1.156 H7 7DC 59 7DC H8 H8 H 0 1 N N N -15.528 16.967 14.531 14.766 4.145 1.698 H8 7DC 60 7DC H9 H9 H 0 1 N N N -16.854 17.052 15.739 14.465 3.912 -0.041 H9 7DC 61 7DC H10 H10 H 0 1 N N N -16.496 18.030 13.424 12.939 0.960 1.107 H10 7DC 62 7DC H11 H11 H 0 1 N N N -16.566 19.091 8.870 11.209 0.610 1.592 H11 7DC 63 7DC H12 H12 H 0 1 N N N -14.865 20.802 8.201 8.858 0.088 2.070 H12 7DC 64 7DC H13 H13 H 0 1 N N N -14.798 18.895 12.784 10.578 -0.321 -2.548 H13 7DC 65 7DC H14 H14 H 0 1 N N N -13.109 20.565 12.107 8.226 -0.844 -2.073 H14 7DC 66 7DC H15 H15 H 0 1 N N N -11.528 22.655 5.952 5.144 -0.937 1.709 H15 7DC 67 7DC H16 H16 H 0 1 N N N -9.942 24.468 5.441 2.788 -1.463 2.173 H16 7DC 68 7DC H17 H17 H 0 1 N N N -10.916 23.328 10.135 4.518 -1.888 -2.430 H17 7DC 69 7DC H18 H18 H 0 1 N N N -9.307 25.117 9.629 2.165 -2.409 -1.941 H18 7DC 70 7DC H19 H19 H 0 1 N N N -7.506 25.732 7.613 0.547 -3.059 -0.255 H19 7DC 71 7DC H20 H20 H 0 1 N N N -8.811 26.952 7.799 0.806 -2.660 1.460 H20 7DC 72 7DC H21 H21 H 0 1 N N N -9.025 27.015 5.434 0.505 -0.249 0.021 H21 7DC 73 7DC H22 H22 H 0 1 N N N -7.058 25.097 3.173 -1.990 0.477 -0.696 H22 7DC 74 7DC H23 H23 H 0 1 N N N -5.059 26.323 3.770 -2.194 2.085 1.180 H23 7DC 75 7DC H24 H24 H 0 1 N N N -5.801 26.857 2.223 -1.681 0.819 2.321 H24 7DC 76 7DC H25 H25 H 0 1 N N N -5.996 27.854 3.705 -0.546 1.418 1.087 H25 7DC 77 7DC H26 H26 H 0 1 N N N -8.497 27.627 2.983 -3.706 -0.949 1.187 H26 7DC 78 7DC H27 H27 H 0 1 N N N -11.640 25.783 2.434 -6.083 0.295 1.437 H27 7DC 79 7DC H28 H28 H 0 1 N N N -9.690 27.008 0.411 -6.129 -1.234 -1.203 H28 7DC 80 7DC H29 H29 H 0 1 N N N -11.469 26.893 0.194 -5.519 -1.890 0.335 H29 7DC 81 7DC H30 H30 H 0 1 N N N -11.274 24.377 0.429 -7.739 -1.518 1.375 H30 7DC 82 7DC H31 H31 H 0 1 N N N -9.488 24.562 0.469 -8.349 -0.861 -0.162 H31 7DC 83 7DC H32 H32 H 0 1 N N N -10.533 23.899 -1.771 -7.871 -3.024 -1.276 H32 7DC 84 7DC H33 H33 H 0 1 N N N -9.400 25.293 -1.784 -7.260 -3.681 0.261 H33 7DC 85 7DC H34 H34 H 0 1 N N N -11.278 26.760 -2.142 -9.874 -2.701 0.688 H34 7DC 86 7DC H35 H35 H 0 1 N N N -12.085 23.325 -2.064 -11.664 -4.271 0.728 H35 7DC 87 7DC H36 H36 H 0 1 N N N -13.603 23.408 -2.895 -11.476 -5.778 0.009 H36 7DC 88 7DC H37 H37 H 0 1 N N N -13.327 26.953 -3.323 -8.197 -5.189 -1.042 H37 7DC 89 7DC H39 H39 H 0 1 N N N -10.987 28.486 1.949 -6.451 1.633 -1.132 H39 7DC 90 7DC H40 H40 H 0 1 N N N -11.076 29.531 5.515 -9.067 2.079 -1.606 H40 7DC 91 7DC H41 H41 H 0 1 N N N -13.469 29.195 4.830 -8.054 4.136 0.410 H41 7DC 92 7DC H42 H42 H 0 1 N N N -12.934 30.880 4.512 -7.268 3.720 -1.132 H42 7DC 93 7DC H43 H43 H 0 1 N N N -13.057 29.706 3.158 -8.866 4.505 -1.130 H43 7DC 94 7DC H44 H44 H 0 1 N N N -11.006 30.939 2.995 -10.235 2.309 1.061 H44 7DC 95 7DC H45 H45 H 0 1 N N N -8.868 31.912 2.161 -12.446 3.435 1.158 H45 7DC 96 7DC H46 H46 H 0 1 N N N -7.840 32.540 4.195 -13.159 4.818 -0.646 H46 7DC 97 7DC H47 H47 H 0 1 N N N -6.799 31.283 4.142 -13.677 3.501 -1.520 H47 7DC 98 7DC H49 H49 H 0 1 N N N -6.629 29.836 2.382 -13.462 1.227 -0.686 H49 7DC 99 7DC H50 H50 H 0 1 N N N -6.977 30.929 1.000 -12.510 0.950 0.792 H50 7DC 100 7DC H51 H51 H 0 1 N N N -7.921 28.771 0.697 -14.859 0.848 1.215 H51 7DC 101 # 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 7DC NAS CAU DOUB N N 1 7DC CAU NAT SING N N 2 7DC CAU NAV SING N N 3 7DC NAV CAQ SING N N 4 7DC CAQ CAR SING N N 5 7DC CAR CAW SING N N 6 7DC CAW CAM SING N N 7 7DC OG CB SING N N 8 7DC CB CA SING N N 9 7DC CAM NAO SING N N 10 7DC CAM CAN SING N N 11 7DC NAO CAJ SING N N 12 7DC CA N SING N N 13 7DC CA C SING N N 14 7DC CAN OAP DOUB N N 15 7DC CAN NBA SING N N 16 7DC NBA CAY SING N N 17 7DC CAX CAY SING N N 18 7DC NAK C SING N N 19 7DC NAK CAI SING N N 20 7DC CAY CAZ SING N N 21 7DC C O DOUB N N 22 7DC CAJ CAI SING N N 23 7DC CAJ OAL DOUB N N 24 7DC CAH CAI SING N N 25 7DC CAZ OBB DOUB N N 26 7DC CAZ NDB SING N N 27 7DC NDB CDC SING N N 28 7DC CDI CDH DOUB Y N 29 7DC CDI CDD SING Y N 30 7DC CDH CDG SING Y N 31 7DC CDC CDD SING N N 32 7DC CDD CDE DOUB Y N 33 7DC CDG NDJ SING N N 34 7DC CDG CDF DOUB Y N 35 7DC NDJ NDK DOUB N N 36 7DC CDE CDF SING Y N 37 7DC CDQ CDP DOUB Y N 38 7DC CDQ CDL SING Y N 39 7DC CDP CDO SING Y N 40 7DC NDK CDL SING N N 41 7DC CDL CDM DOUB Y N 42 7DC ODS CDR DOUB N N 43 7DC CDO CDR SING N N 44 7DC CDO CDN DOUB Y N 45 7DC CDR NBE SING N N 46 7DC CDM CDN SING Y N 47 7DC NBE CBC SING N N 48 7DC CBC CBD SING N N 49 7DC CBC CBI SING N N 50 7DC CBH CBI SING N N 51 7DC CBD OBF DOUB N N 52 7DC CBI CBG SING N N 53 7DC CBD H1 SING N N 54 7DC CBC H2 SING N N 55 7DC CBI H3 SING N N 56 7DC CBH H4 SING N N 57 7DC CBH H5 SING N N 58 7DC CBH H6 SING N N 59 7DC CBG H7 SING N N 60 7DC CBG H8 SING N N 61 7DC CBG H9 SING N N 62 7DC NBE H10 SING N N 63 7DC CDP H11 SING N N 64 7DC CDQ H12 SING N N 65 7DC CDN H13 SING N N 66 7DC CDM H14 SING N N 67 7DC CDH H15 SING N N 68 7DC CDI H16 SING N N 69 7DC CDF H17 SING N N 70 7DC CDE H18 SING N N 71 7DC CDC H19 SING N N 72 7DC CDC H20 SING N N 73 7DC NDB H21 SING N N 74 7DC CAY H22 SING N N 75 7DC CAX H23 SING N N 76 7DC CAX H24 SING N N 77 7DC CAX H25 SING N N 78 7DC NBA H26 SING N N 79 7DC CAM H27 SING N N 80 7DC CAW H28 SING N N 81 7DC CAW H29 SING N N 82 7DC CAR H30 SING N N 83 7DC CAR H31 SING N N 84 7DC CAQ H32 SING N N 85 7DC CAQ H33 SING N N 86 7DC NAV H34 SING N N 87 7DC NAT H35 SING N N 88 7DC NAT H36 SING N N 89 7DC NAS H37 SING N N 90 7DC NAO H39 SING N N 91 7DC CAI H40 SING N N 92 7DC CAH H41 SING N N 93 7DC CAH H42 SING N N 94 7DC CAH H43 SING N N 95 7DC NAK H44 SING N N 96 7DC CA H45 SING N N 97 7DC N H46 SING N N 98 7DC N H47 SING N N 99 7DC CB H49 SING N N 100 7DC CB H50 SING N N 101 7DC OG H51 SING N N 102 # 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 7DC InChI InChI 1.03 ;InChI=1S/C34H49N11O7/c1-19(2)28(18-47)43-31(50)23-9-13-25(14-10-23)45-44-24-11-7-22(8-12-24)16-39-29(48)20(3)41-33(52)27(6-5-15-38-34(36)37)42-30(49)21(4)40-32(51)26(35)17-46/h7-14,18-21,26-28,46H,5-6,15-17,35H2,1-4H3,(H,39,48)(H,40,51)(H,41,52)(H,42,49)(H,43,50)(H4,36,37,38)/b45-44+/t20-,21-,26-,27-,28+/m0/s1 ; 7DC InChIKey InChI 1.03 ZYZPAXPFTDDNJW-KERJXBJTSA-N 7DC SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@H](NC(=O)c1ccc(cc1)N=Nc2ccc(CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)cc2)C=O" 7DC SMILES CACTVS 3.385 "CC(C)[CH](NC(=O)c1ccc(cc1)N=Nc2ccc(CNC(=O)[CH](C)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)cc2)C=O" 7DC 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)C(=O)N[C@H](C=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)N" 7DC SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)C(C=O)NC(=O)c1ccc(cc1)N=Nc2ccc(cc2)CNC(=O)C(C)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 7DC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7DC "Create component" 2016-10-12 RCSB 7DC "Initial release" 2017-06-28 RCSB #