data_7DS # _chem_comp.id 7DS _chem_comp.name ;METHYL ((12E,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~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H26 Cl N9 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;methyl [(5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno )-1,10-benzodiazacyclotetradecin-15-yl]carbamate ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-11 _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 588.017 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7DS _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 5TKT _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 7DS C13 C1 C 0 1 N N N 37.723 -16.996 28.050 4.590 -0.327 0.321 C13 7DS 1 7DS C18 C2 C 0 1 N N S 39.589 -20.898 28.560 0.350 1.989 0.953 C18 7DS 2 7DS C15 C3 C 0 1 N N N 38.989 -18.699 29.417 2.470 0.831 0.636 C15 7DS 3 7DS C19 C4 C 0 1 Y N N 41.093 -20.837 28.593 -0.650 1.158 0.195 C19 7DS 4 7DS C20 C5 C 0 1 N N N 39.135 -21.903 27.492 -0.068 3.458 0.959 C20 7DS 5 7DS C21 C6 C 0 1 Y N N 44.226 -21.485 30.124 -3.901 -0.159 -0.629 C21 7DS 6 7DS C22 C7 C 0 1 Y N N 45.376 -20.689 30.152 -4.133 -1.541 -0.710 C22 7DS 7 7DS C23 C8 C 0 1 Y N N 46.404 -20.951 31.044 -5.407 -2.029 -0.881 C23 7DS 8 7DS C24 C9 C 0 1 Y N N 46.310 -22.026 31.930 -6.480 -1.152 -0.976 C24 7DS 9 7DS C34 C10 C 0 1 N N N 40.523 -25.242 29.095 -3.617 4.650 1.781 C34 7DS 10 7DS C33 C11 C 0 1 N N N 39.889 -23.900 28.891 -2.225 4.569 1.206 C33 7DS 11 7DS CL1 CL1 CL 0 0 N N N 33.821 -14.016 29.651 7.802 1.055 -3.508 CL1 7DS 12 7DS C2 C12 C 0 1 Y N N 36.759 -13.489 26.990 8.113 -1.429 -0.391 C2 7DS 13 7DS C3 C13 C 0 1 Y N N 35.650 -13.275 27.799 8.391 -0.701 -1.533 C3 7DS 14 7DS C4 C14 C 0 1 Y N N 35.225 -14.281 28.645 7.438 0.147 -2.073 C4 7DS 15 7DS C5 C15 C 0 1 Y N N 35.879 -15.496 28.706 6.201 0.274 -1.476 C5 7DS 16 7DS C6 C16 C 0 1 Y N N 36.999 -15.728 27.888 5.906 -0.456 -0.321 C6 7DS 17 7DS C7 C17 C 0 1 Y N N 37.424 -14.715 27.014 6.876 -1.315 0.222 C7 7DS 18 7DS N8 N1 N 0 1 Y N N 38.520 -14.932 26.122 6.594 -2.052 1.377 N8 7DS 19 7DS C9 C18 C 0 1 Y N N 38.602 -14.946 24.787 6.833 -3.364 1.592 C9 7DS 20 7DS N10 N2 N 0 1 Y N N 39.811 -15.270 24.424 6.421 -3.641 2.802 N10 7DS 21 7DS N11 N3 N 0 1 Y N N 40.501 -15.455 25.576 5.939 -2.593 3.366 N11 7DS 22 7DS N12 N4 N 0 1 Y N N 39.742 -15.255 26.608 6.007 -1.584 2.566 N12 7DS 23 7DS C14 C19 C 0 1 N N N 38.261 -17.430 29.190 3.783 0.706 0.002 C14 7DS 24 7DS O16 O1 O 0 1 N N N 39.630 -18.914 30.453 2.106 0.004 1.451 O16 7DS 25 7DS N17 N5 N 0 1 N N N 38.981 -19.577 28.393 1.664 1.863 0.318 N17 7DS 26 7DS C25 C20 C 0 1 Y N N 45.190 -22.852 31.885 -6.267 0.214 -0.898 C25 7DS 27 7DS C26 C21 C 0 1 Y N N 44.150 -22.595 31.001 -4.977 0.721 -0.724 C26 7DS 28 7DS N27 N6 N 0 1 Y N N 41.858 -20.593 27.509 -0.303 0.169 -0.662 N27 7DS 29 7DS C28 C22 C 0 1 Y N N 43.159 -20.765 27.879 -1.455 -0.415 -1.098 C28 7DS 30 7DS C29 C23 C 0 1 Y N N 43.141 -21.114 29.199 -2.487 0.265 -0.515 C29 7DS 31 7DS N30 N7 N 0 1 Y N N 41.827 -21.148 29.645 -1.950 1.257 0.219 N30 7DS 32 7DS N31 N8 N 0 1 N N N 43.030 -23.466 30.977 -4.883 2.126 -0.657 N31 7DS 33 7DS C32 C24 C 0 1 N N N 39.721 -23.277 27.710 -1.451 3.571 1.546 C32 7DS 34 7DS C35 C25 C 0 1 N N N 41.575 -25.245 30.224 -4.605 4.105 0.753 C35 7DS 35 7DS C36 C26 C 0 1 N N N 42.698 -24.267 29.942 -4.348 2.635 0.506 C36 7DS 36 7DS N37 N9 N 0 1 N N N 47.327 -22.423 32.840 -7.777 -1.649 -1.150 N37 7DS 37 7DS C38 C27 C 0 1 N N N 48.619 -22.003 32.856 -8.139 -2.807 -0.563 C38 7DS 38 7DS O39 O2 O 0 1 N N N 49.229 -22.456 33.970 -9.413 -3.235 -0.650 O39 7DS 39 7DS O40 O3 O 0 1 N N N 49.159 -21.331 32.003 -7.317 -3.464 0.043 O40 7DS 40 7DS C41 C28 C 0 1 N N N 50.647 -22.165 34.095 -9.732 -4.491 0.006 C41 7DS 41 7DS O42 O4 O 0 1 N N N 43.258 -24.217 28.852 -3.713 1.951 1.280 O42 7DS 42 7DS H47 H1 H 0 1 N N N 37.827 -17.625 27.178 4.267 -1.061 1.044 H47 7DS 43 7DS H50 H2 H 0 1 N N N 39.260 -21.296 29.531 0.411 1.629 1.980 H50 7DS 44 7DS H51 H3 H 0 1 N N N 39.452 -21.536 26.504 0.632 4.035 1.562 H51 7DS 45 7DS H52 H4 H 0 1 N N N 38.038 -21.978 27.521 -0.073 3.840 -0.062 H52 7DS 46 7DS H53 H5 H 0 1 N N N 45.464 -19.858 29.468 -3.302 -2.228 -0.637 H53 7DS 47 7DS H54 H6 H 0 1 N N N 47.281 -20.321 31.054 -5.574 -3.094 -0.942 H54 7DS 48 7DS H63 H7 H 0 1 N N N 39.735 -25.967 29.347 -3.671 4.054 2.692 H63 7DS 49 7DS H64 H8 H 0 1 N N N 41.013 -25.544 28.158 -3.861 5.688 2.009 H64 7DS 50 7DS H61 H9 H 0 1 N N N 39.534 -23.386 29.772 -1.875 5.325 0.521 H61 7DS 51 7DS H43 H10 H 0 1 N N N 37.108 -12.702 26.339 8.860 -2.092 0.020 H43 7DS 52 7DS H44 H11 H 0 1 N N N 35.125 -12.332 27.767 9.357 -0.794 -2.007 H44 7DS 53 7DS H45 H12 H 0 1 N N N 35.531 -16.265 29.380 5.461 0.937 -1.900 H45 7DS 54 7DS H46 H13 H 0 1 N N N 37.789 -14.723 24.112 7.281 -4.056 0.894 H46 7DS 55 7DS H48 H14 H 0 1 N N N 38.153 -16.781 30.047 4.105 1.441 -0.721 H48 7DS 56 7DS H49 H15 H 0 1 N N N 38.560 -19.326 27.521 1.954 2.523 -0.331 H49 7DS 57 7DS H55 H16 H 0 1 N N N 45.129 -23.704 32.546 -7.104 0.892 -0.973 H55 7DS 58 7DS H56 H17 H 0 1 N N N 41.531 -20.333 26.600 0.599 -0.078 -0.919 H56 7DS 59 7DS H57 H18 H 0 1 N N N 44.031 -20.648 27.252 -1.536 -1.254 -1.774 H57 7DS 60 7DS H58 H20 H 0 1 N N N 42.443 -23.488 31.786 -5.177 2.697 -1.383 H58 7DS 61 7DS H59 H21 H 0 1 N N N 40.038 -23.815 26.829 -1.803 2.830 2.249 H59 7DS 62 7DS H66 H22 H 0 1 N N N 41.086 -24.964 31.169 -5.621 4.236 1.125 H66 7DS 63 7DS H65 H23 H 0 1 N N N 41.997 -26.257 30.316 -4.490 4.651 -0.183 H65 7DS 64 7DS H67 H24 H 0 1 N N N 47.063 -23.082 33.544 -8.415 -1.160 -1.693 H67 7DS 65 7DS H68 H25 H 0 1 N N N 51.026 -22.584 35.039 -9.523 -4.407 1.073 H68 7DS 66 7DS H69 H26 H 0 1 N N N 51.189 -22.615 33.250 -10.788 -4.719 -0.140 H69 7DS 67 7DS H70 H27 H 0 1 N N N 50.799 -21.076 34.090 -9.125 -5.289 -0.421 H70 7DS 68 # # 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 7DS N10 C9 DOUB Y N 1 7DS N10 N11 SING Y N 2 7DS C9 N8 SING Y N 3 7DS N11 N12 DOUB Y N 4 7DS N8 N12 SING Y N 5 7DS N8 C7 SING N N 6 7DS C2 C7 DOUB Y N 7 7DS C2 C3 SING Y N 8 7DS C7 C6 SING Y N 9 7DS C20 C32 SING N N 10 7DS C20 C18 SING N N 11 7DS N27 C28 SING Y N 12 7DS N27 C19 SING Y N 13 7DS C32 C33 DOUB N E 14 7DS C3 C4 DOUB Y N 15 7DS C28 C29 DOUB Y N 16 7DS C6 C13 SING N N 17 7DS C6 C5 DOUB Y N 18 7DS C13 C14 DOUB N E 19 7DS N17 C18 SING N N 20 7DS N17 C15 SING N N 21 7DS C18 C19 SING N N 22 7DS C19 N30 DOUB Y N 23 7DS C4 C5 SING Y N 24 7DS C4 CL1 SING N N 25 7DS O42 C36 DOUB N N 26 7DS C33 C34 SING N N 27 7DS C34 C35 SING N N 28 7DS C14 C15 SING N N 29 7DS C29 N30 SING Y N 30 7DS C29 C21 SING N N 31 7DS C15 O16 DOUB N N 32 7DS C36 C35 SING N N 33 7DS C36 N31 SING N N 34 7DS C21 C22 DOUB Y N 35 7DS C21 C26 SING Y N 36 7DS C22 C23 SING Y N 37 7DS N31 C26 SING N N 38 7DS C26 C25 DOUB Y N 39 7DS C23 C24 DOUB Y N 40 7DS C25 C24 SING Y N 41 7DS C24 N37 SING N N 42 7DS O40 C38 DOUB N N 43 7DS N37 C38 SING N N 44 7DS C38 O39 SING N N 45 7DS O39 C41 SING N N 46 7DS C13 H47 SING N N 47 7DS C18 H50 SING N N 48 7DS C20 H51 SING N N 49 7DS C20 H52 SING N N 50 7DS C22 H53 SING N N 51 7DS C23 H54 SING N N 52 7DS C34 H63 SING N N 53 7DS C34 H64 SING N N 54 7DS C33 H61 SING N N 55 7DS C2 H43 SING N N 56 7DS C3 H44 SING N N 57 7DS C5 H45 SING N N 58 7DS C9 H46 SING N N 59 7DS C14 H48 SING N N 60 7DS N17 H49 SING N N 61 7DS C25 H55 SING N N 62 7DS N27 H56 SING N N 63 7DS C28 H57 SING N N 64 7DS N31 H58 SING N N 65 7DS C32 H59 SING N N 66 7DS C35 H66 SING N N 67 7DS C35 H65 SING N N 68 7DS N37 H67 SING N N 69 7DS C41 H68 SING N N 70 7DS C41 H69 SING N N 71 7DS C41 H70 SING N N 72 # # 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 7DS SMILES ACDLabs 12.01 "[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CCC=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5" 7DS InChI InChI 1.03 "InChI=1S/C28H26ClN9O4/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/h2-3,7-16,21H,4-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b3-2+,12-7+/t21-/m0/s1" 7DS InChIKey InChI 1.03 LCHKINZSWVDWJQ-XYWZPVONSA-N 7DS SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1" 7DS SMILES CACTVS 3.385 "COC(=O)Nc1ccc2c(NC(=O)CCC=CC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)c1" 7DS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)Nc1ccc-2c(c1)NC(=O)CC/C=C/C[C@@H](c3[nH]cc2n3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl" 7DS SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)Nc1ccc-2c(c1)NC(=O)CCC=CCC(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 7DS "SYSTEMATIC NAME" ACDLabs 12.01 "methyl [(5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate" 7DS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[(12~{E},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),2,4,6,12,16(19)-hexaen-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 7DS "Create component" 2016-10-11 RCSB 7DS "Modify name" 2016-11-04 RCSB 7DS "Initial release" 2017-03-01 RCSB 7DS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7DS _pdbx_chem_comp_synonyms.name "methyl [(5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##