data_7DK # _chem_comp.id 7DK _chem_comp.name ;METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 Cl N9 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azen o)-1,10-benzodiazacyclotetradecin-15-yl]carbamate ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 590.033 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7DK _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 5TKU _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 7DK C13 C1 C 0 1 N N N 37.739 -17.001 28.028 4.813 -0.254 0.325 C13 7DK 1 7DK C18 C2 C 0 1 N N S 39.676 -20.889 28.539 0.410 1.791 0.745 C18 7DK 2 7DK C15 C3 C 0 1 N N N 39.041 -18.701 29.388 2.612 0.769 0.534 C15 7DK 3 7DK C19 C4 C 0 1 Y N N 41.178 -20.810 28.563 -0.542 0.771 0.173 C19 7DK 4 7DK C20 C5 C 0 1 N N N 39.203 -21.901 27.487 -0.153 3.193 0.506 C20 7DK 5 7DK C21 C6 C 0 1 Y N N 44.293 -21.469 30.106 -3.811 -0.516 -0.598 C21 7DK 6 7DK C22 C7 C 0 1 Y N N 45.443 -20.672 30.145 -4.233 -1.803 -0.916 C22 7DK 7 7DK C23 C8 C 0 1 Y N N 46.473 -20.946 31.030 -5.583 -2.081 -1.007 C23 7DK 8 7DK C24 C9 C 0 1 Y N N 46.377 -22.029 31.907 -6.522 -1.078 -0.790 C24 7DK 9 7DK C34 C10 C 0 1 N N N 40.621 -25.248 29.118 -3.659 4.065 1.635 C34 7DK 10 7DK C33 C11 C 0 1 N N N 39.862 -23.927 29.036 -2.342 4.328 0.901 C33 7DK 11 7DK CL1 CL1 CL 0 0 N N N 33.814 -14.014 29.572 7.795 0.731 -3.801 CL1 7DK 12 7DK C2 C12 C 0 1 Y N N 36.756 -13.510 26.910 8.397 -1.176 -0.340 C2 7DK 13 7DK C3 C13 C 0 1 Y N N 35.637 -13.294 27.706 8.582 -0.625 -1.594 C3 7DK 14 7DK C4 C14 C 0 1 Y N N 35.219 -14.288 28.568 7.547 0.045 -2.225 C4 7DK 15 7DK C5 C15 C 0 1 Y N N 35.888 -15.495 28.658 6.319 0.170 -1.608 C5 7DK 16 7DK C6 C16 C 0 1 Y N N 37.022 -15.726 27.859 6.119 -0.382 -0.339 C6 7DK 17 7DK C7 C17 C 0 1 Y N N 37.443 -14.723 26.968 7.171 -1.061 0.296 C7 7DK 18 7DK N8 N1 N 0 1 Y N N 38.532 -14.948 26.067 6.983 -1.618 1.566 N8 7DK 19 7DK C9 C18 C 0 1 Y N N 38.604 -14.939 24.729 7.338 -2.855 1.980 C9 7DK 20 7DK N10 N2 N 0 1 Y N N 39.803 -15.288 24.351 6.983 -2.961 3.233 N10 7DK 21 7DK N11 N3 N 0 1 Y N N 40.496 -15.514 25.497 6.429 -1.876 3.640 N11 7DK 22 7DK N12 N4 N 0 1 Y N N 39.747 -15.316 26.538 6.390 -1.010 2.686 N12 7DK 23 7DK C14 C19 C 0 1 N N N 38.275 -17.451 29.169 3.913 0.646 -0.123 C14 7DK 24 7DK O16 O1 O 0 1 N N N 39.673 -18.913 30.429 2.341 0.060 1.486 O16 7DK 25 7DK N17 N5 N 0 1 N N N 39.071 -19.569 28.357 1.713 1.668 0.086 N17 7DK 26 7DK C25 C20 C 0 1 Y N N 45.249 -22.844 31.863 -6.106 0.215 -0.494 C25 7DK 27 7DK C26 C21 C 0 1 Y N N 44.211 -22.580 30.981 -4.757 0.500 -0.410 C26 7DK 28 7DK N27 N6 N 0 1 Y N N 41.937 -20.602 27.468 -0.185 -0.401 -0.397 N27 7DK 29 7DK C28 C22 C 0 1 Y N N 43.238 -20.784 27.833 -1.335 -1.036 -0.782 C28 7DK 30 7DK C29 C23 C 0 1 Y N N 43.222 -21.105 29.162 -2.365 -0.226 -0.427 C29 7DK 31 7DK N30 N7 N 0 1 Y N N 41.918 -21.103 29.617 -1.841 0.879 0.143 N30 7DK 32 7DK N31 N8 N 0 1 N N N 43.091 -23.451 30.951 -4.306 1.812 -0.158 N31 7DK 33 7DK C32 C24 C 0 1 N N N 39.840 -23.310 27.624 -1.232 3.496 1.548 C32 7DK 34 7DK C35 C25 C 0 1 N N N 41.712 -25.277 30.178 -4.817 4.099 0.635 C35 7DK 35 7DK C36 C26 C 0 1 N N N 42.812 -24.275 29.918 -5.237 2.690 0.303 C36 7DK 36 7DK N37 N9 N 0 1 N N N 47.402 -22.436 32.804 -7.888 -1.372 -0.869 N37 7DK 37 7DK C38 C27 C 0 1 N N N 48.692 -22.002 32.826 -8.345 -2.571 -0.458 C38 7DK 38 7DK O39 O2 O 0 1 N N N 49.302 -22.452 33.939 -9.668 -2.818 -0.442 O39 7DK 39 7DK O40 O3 O 0 1 N N N 49.229 -21.318 31.982 -7.562 -3.429 -0.101 O40 7DK 40 7DK C41 C28 C 0 1 N N N 50.732 -22.221 34.024 -10.089 -4.131 0.013 C41 7DK 41 7DK O42 O4 O 0 1 N N N 43.389 -24.218 28.837 -6.391 2.344 0.445 O42 7DK 42 7DK H47 H1 H 0 1 N N N 37.841 -17.628 27.155 4.573 -0.883 1.170 H47 7DK 43 7DK H50 H2 H 0 1 N N N 39.354 -21.273 29.518 0.526 1.622 1.815 H50 7DK 44 7DK H51 H3 H 0 1 N N N 39.453 -21.505 26.492 0.649 3.926 0.591 H51 7DK 45 7DK H52 H4 H 0 1 N N N 38.112 -22.006 27.576 -0.588 3.245 -0.492 H52 7DK 46 7DK H53 H5 H 0 1 N N N 45.529 -19.830 29.474 -3.507 -2.583 -1.092 H53 7DK 47 7DK H54 H6 H 0 1 N N N 47.353 -20.320 31.042 -5.911 -3.082 -1.248 H54 7DK 48 7DK H64 H7 H 0 1 N N N 39.899 -26.047 29.344 -3.620 3.085 2.112 H64 7DK 49 7DK H63 H8 H 0 1 N N N 41.086 -25.440 28.140 -3.812 4.832 2.393 H63 7DK 50 7DK H62 H9 H 0 1 N N N 40.339 -23.210 29.721 -2.446 4.044 -0.147 H62 7DK 51 7DK H61 H10 H 0 1 N N N 38.824 -24.103 29.354 -2.092 5.386 0.970 H61 7DK 52 7DK H43 H11 H 0 1 N N N 37.096 -12.733 26.242 9.208 -1.700 0.143 H43 7DK 53 7DK H44 H12 H 0 1 N N N 35.100 -12.358 27.651 9.540 -0.718 -2.085 H44 7DK 54 7DK H45 H13 H 0 1 N N N 35.541 -16.258 29.339 5.515 0.694 -2.103 H45 7DK 55 7DK H46 H14 H 0 1 N N N 37.793 -14.682 24.064 7.824 -3.614 1.385 H46 7DK 56 7DK H48 H15 H 0 1 N N N 38.132 -16.826 30.038 4.154 1.275 -0.968 H48 7DK 57 7DK H49 H16 H 0 1 N N N 38.682 -19.312 27.472 1.929 2.233 -0.672 H49 7DK 58 7DK H55 H17 H 0 1 N N N 45.181 -23.694 32.525 -6.835 0.995 -0.330 H55 7DK 59 7DK H56 H18 H 0 1 N N N 41.606 -20.359 26.556 0.719 -0.731 -0.513 H56 7DK 60 7DK H57 H19 H 0 1 N N N 44.108 -20.693 27.199 -1.408 -1.995 -1.273 H57 7DK 61 7DK H58 H21 H 0 1 N N N 42.474 -23.455 31.738 -3.383 2.073 -0.304 H58 7DK 62 7DK H59 H22 H 0 1 N N N 39.279 -23.994 26.970 -1.648 2.561 1.923 H59 7DK 63 7DK H60 H23 H 0 1 N N N 40.881 -23.240 27.275 -0.792 4.056 2.374 H60 7DK 64 7DK H66 H24 H 0 1 N N N 41.258 -25.054 31.155 -5.659 4.636 1.072 H66 7DK 65 7DK H65 H25 H 0 1 N N N 42.153 -26.284 30.200 -4.496 4.606 -0.275 H65 7DK 66 7DK H67 H26 H 0 1 N N N 47.148 -23.114 33.493 -8.506 -0.712 -1.221 H67 7DK 67 7DK H68 H27 H 0 1 N N N 51.114 -22.630 34.971 -9.655 -4.895 -0.633 H68 7DK 68 7DK H69 H28 H 0 1 N N N 51.234 -22.718 33.181 -9.750 -4.286 1.037 H69 7DK 69 7DK H70 H29 H 0 1 N N N 50.932 -21.140 33.985 -11.176 -4.198 -0.024 H70 7DK 70 # # 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 7DK N10 C9 DOUB Y N 1 7DK N10 N11 SING Y N 2 7DK C9 N8 SING Y N 3 7DK N11 N12 DOUB Y N 4 7DK N8 N12 SING Y N 5 7DK N8 C7 SING N N 6 7DK C2 C7 DOUB Y N 7 7DK C2 C3 SING Y N 8 7DK C7 C6 SING Y N 9 7DK N27 C28 SING Y N 10 7DK N27 C19 SING Y N 11 7DK C20 C32 SING N N 12 7DK C20 C18 SING N N 13 7DK C32 C33 SING N N 14 7DK C3 C4 DOUB Y N 15 7DK C28 C29 DOUB Y N 16 7DK C6 C13 SING N N 17 7DK C6 C5 DOUB Y N 18 7DK C13 C14 DOUB N E 19 7DK N17 C18 SING N N 20 7DK N17 C15 SING N N 21 7DK C18 C19 SING N N 22 7DK C19 N30 DOUB Y N 23 7DK C4 C5 SING Y N 24 7DK C4 CL1 SING N N 25 7DK O42 C36 DOUB N N 26 7DK C33 C34 SING N N 27 7DK C34 C35 SING N N 28 7DK C29 N30 SING Y N 29 7DK C29 C21 SING N N 30 7DK C14 C15 SING N N 31 7DK C15 O16 DOUB N N 32 7DK C36 C35 SING N N 33 7DK C36 N31 SING N N 34 7DK C21 C22 DOUB Y N 35 7DK C21 C26 SING Y N 36 7DK C22 C23 SING Y N 37 7DK N31 C26 SING N N 38 7DK C26 C25 DOUB Y N 39 7DK C23 C24 DOUB Y N 40 7DK C25 C24 SING Y N 41 7DK C24 N37 SING N N 42 7DK O40 C38 DOUB N N 43 7DK N37 C38 SING N N 44 7DK C38 O39 SING N N 45 7DK O39 C41 SING N N 46 7DK C13 H47 SING N N 47 7DK C18 H50 SING N N 48 7DK C20 H51 SING N N 49 7DK C20 H52 SING N N 50 7DK C22 H53 SING N N 51 7DK C23 H54 SING N N 52 7DK C34 H64 SING N N 53 7DK C34 H63 SING N N 54 7DK C33 H62 SING N N 55 7DK C33 H61 SING N N 56 7DK C2 H43 SING N N 57 7DK C3 H44 SING N N 58 7DK C5 H45 SING N N 59 7DK C9 H46 SING N N 60 7DK C14 H48 SING N N 61 7DK N17 H49 SING N N 62 7DK C25 H55 SING N N 63 7DK N27 H56 SING N N 64 7DK C28 H57 SING N N 65 7DK N31 H58 SING N N 66 7DK C32 H59 SING N N 67 7DK C32 H60 SING N N 68 7DK C35 H66 SING N N 69 7DK C35 H65 SING N N 70 7DK N37 H67 SING N N 71 7DK C41 H68 SING N N 72 7DK C41 H69 SING N N 73 7DK C41 H70 SING N N 74 # # 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 7DK SMILES ACDLabs 12.01 "[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CCCCC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5" 7DK InChI InChI 1.03 "InChI=1S/C28H28ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h7-16,21H,2-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b12-7+/t21-/m0/s1" 7DK InChIKey InChI 1.03 VWVJGQUMBHIISP-SQEWALACSA-N 7DK SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)CCCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1" 7DK SMILES CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)CCCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1" 7DK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCC[C@@H](c3[nH]cc2n3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl" 7DK SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)Nc1ccc-2c(c1)NC(=O)CCCCCC(c3[nH]cc2n3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl" # # 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 7DK "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate" 7DK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(15~{S})-15-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxidanylidene-8,17,19-triazatricyclo[14.2.1.0^{2,7}]nonadeca-1(18),2,4,6,16(19)-pentaen-5-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7DK "Create component" 2016-10-10 RCSB 7DK "Modify formula" 2016-10-11 RCSB 7DK "Modify name" 2016-10-11 RCSB 7DK "Modify name" 2016-11-08 RCSB 7DK "Initial release" 2017-03-01 RCSB 7DK "Other modification" 2020-05-27 RCSB 7DK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7DK _pdbx_chem_comp_synonyms.name "methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##