data_QLD # _chem_comp.id QLD _chem_comp.name "ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H32 Cl N9 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-15 _chem_comp.pdbx_modified_date 2020-01-24 _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 634.085 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QLD _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 5QTX _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 QLD C13 C1 C 0 1 N N N 37.720 -17.055 27.931 5.154 0.243 -0.037 C13 QLD 1 QLD C18 C2 C 0 1 N N N 39.373 -22.030 27.677 -0.014 1.991 -2.647 C18 QLD 2 QLD C17 C3 C 0 1 N N S 39.797 -20.869 28.589 0.889 2.151 -1.421 C17 QLD 3 QLD C15 C4 C 0 1 N N N 39.054 -18.697 29.335 3.021 1.197 -0.730 C15 QLD 4 QLD C19 C5 C 0 1 N N N 40.194 -23.335 27.917 -0.812 0.690 -2.544 C19 QLD 5 QLD C20 C6 C 0 1 N N N 40.307 -23.842 29.379 -2.271 0.949 -2.924 C20 QLD 6 QLD C22 C7 C 0 1 Y N N 41.289 -20.711 28.544 0.041 2.145 -0.175 C22 QLD 7 QLD C24 C8 C 0 1 Y N N 43.308 -20.678 27.711 -0.711 2.491 1.856 C24 QLD 8 QLD C34 C9 C 0 1 N N N 48.678 -22.035 32.881 -7.017 -1.559 2.227 C34 QLD 9 QLD C27 C10 C 0 1 Y N N 44.422 -21.394 29.955 -2.902 1.191 1.632 C27 QLD 10 QLD CL1 CL1 CL 0 0 N N N 33.834 -14.073 29.533 6.085 -4.825 -0.614 CL1 QLD 11 QLD C2 C11 C 0 1 Y N N 36.735 -13.559 26.844 8.340 -1.696 0.437 C2 QLD 12 QLD C3 C12 C 0 1 Y N N 35.633 -13.342 27.659 7.917 -2.975 0.130 C3 QLD 13 QLD C4 C13 C 0 1 Y N N 35.232 -14.335 28.530 6.600 -3.212 -0.231 C4 QLD 14 QLD C5 C14 C 0 1 Y N N 35.902 -15.540 28.608 5.696 -2.171 -0.288 C5 QLD 15 QLD C6 C15 C 0 1 Y N N 37.014 -15.774 27.783 6.111 -0.871 0.021 C6 QLD 16 QLD C7 C16 C 0 1 Y N N 37.425 -14.766 26.895 7.446 -0.638 0.386 C7 QLD 17 QLD N8 N1 N 0 1 Y N N 38.523 -14.974 26.004 7.873 0.658 0.698 N8 QLD 18 QLD C9 C17 C 0 1 Y N N 38.605 -14.973 24.667 8.595 1.048 1.771 C9 QLD 19 QLD N10 N2 N 0 1 Y N N 39.823 -15.264 24.301 8.777 2.338 1.668 N10 QLD 20 QLD N11 N3 N 0 1 Y N N 40.516 -15.450 25.455 8.220 2.791 0.603 N11 QLD 21 QLD N12 N4 N 0 1 Y N N 39.750 -15.281 26.488 7.649 1.832 -0.043 N12 QLD 22 QLD C14 C18 C 0 1 N N N 38.271 -17.471 29.066 3.976 0.089 -0.678 C14 QLD 23 QLD O16 O1 O 0 1 N N N 39.732 -18.829 30.360 3.289 2.257 -0.195 O16 QLD 24 QLD N21 N5 N 0 1 N N N 39.045 -19.637 28.366 1.845 1.043 -1.369 N21 QLD 25 QLD N23 N6 N 0 1 Y N N 41.990 -20.514 27.410 0.330 2.747 0.998 N23 QLD 26 QLD C25 C19 C 0 1 Y N N 43.350 -20.969 29.045 -1.601 1.737 1.172 C25 QLD 27 QLD N26 N7 N 0 1 Y N N 42.078 -20.956 29.562 -1.108 1.540 -0.072 N26 QLD 28 QLD C28 C20 C 0 1 Y N N 45.609 -20.656 30.003 -3.381 1.400 2.914 C28 QLD 29 QLD C29 C21 C 0 1 Y N N 46.597 -20.960 30.926 -4.605 0.872 3.283 C29 QLD 30 QLD C30 C22 C 0 1 Y N N 46.407 -21.995 31.842 -5.353 0.135 2.372 C30 QLD 31 QLD C31 C23 C 0 1 Y N N 45.239 -22.755 31.777 -4.876 -0.079 1.083 C31 QLD 32 QLD C32 C24 C 0 1 Y N N 44.247 -22.483 30.839 -3.655 0.444 0.712 C32 QLD 33 QLD N33 N8 N 0 1 N N N 47.366 -22.397 32.815 -6.591 -0.394 2.754 N33 QLD 34 QLD O35 O2 O 0 1 N N N 49.275 -21.357 32.072 -6.288 -2.197 1.493 O35 QLD 35 QLD O36 O3 O 0 1 N N N 49.241 -22.560 33.988 -8.251 -2.016 2.514 O36 QLD 36 QLD C37 C25 C 0 1 N N N 50.644 -22.243 34.205 -8.643 -3.277 1.911 C37 QLD 37 QLD C38 C26 C 0 1 N N N 41.463 -24.816 29.652 -3.057 -0.364 -2.912 C38 QLD 38 QLD C39 C27 C 0 1 N N R 42.879 -24.213 29.623 -3.859 -0.461 -1.606 C39 QLD 39 QLD N40 N9 N 0 1 N N N 43.108 -23.301 30.737 -3.119 0.257 -0.564 N40 QLD 40 QLD C41 C28 C 0 1 N N N 43.932 -25.307 29.504 -5.214 0.170 -1.794 C41 QLD 41 QLD O42 O4 O 0 1 N N N 44.209 -25.841 28.470 -5.419 1.292 -1.395 O42 QLD 42 QLD O43 O5 O 0 1 N N N 44.496 -25.597 30.679 -6.195 -0.515 -2.403 O43 QLD 43 QLD C44 C29 C 0 1 N N N 46.253 -26.568 32.023 -8.458 -0.776 -3.262 C44 QLD 44 QLD C45 C30 C 0 1 N N N 45.579 -26.586 30.686 -7.475 0.154 -2.549 C45 QLD 45 QLD H50 H1 H 0 1 N N N 37.795 -17.696 27.065 5.391 1.184 0.437 H50 QLD 46 QLD H53 H2 H 0 1 N N N 39.509 -21.720 26.631 -0.703 2.834 -2.702 H53 QLD 47 QLD H54 H3 H 0 1 N N N 38.310 -22.247 27.860 0.600 1.968 -3.548 H54 QLD 48 QLD H52 H4 H 0 1 N N N 39.559 -21.196 29.612 1.430 3.095 -1.489 H52 QLD 49 QLD H56 H5 H 0 1 N N N 39.725 -24.135 27.325 -0.387 -0.051 -3.221 H56 QLD 50 QLD H55 H6 H 0 1 N N N 41.215 -23.156 27.549 -0.765 0.315 -1.521 H55 QLD 51 QLD H58 H7 H 0 1 N N N 40.439 -22.967 30.032 -2.713 1.642 -2.209 H58 QLD 52 QLD H57 H8 H 0 1 N N N 39.366 -24.352 29.635 -2.312 1.386 -3.922 H57 QLD 53 QLD H61 H9 H 0 1 N N N 44.146 -20.595 27.035 -0.801 2.826 2.878 H61 QLD 54 QLD H46 H10 H 0 1 N N N 37.060 -12.785 26.165 9.366 -1.522 0.722 H46 QLD 55 QLD H47 H11 H 0 1 N N N 35.095 -12.407 27.612 8.618 -3.796 0.171 H47 QLD 56 QLD H48 H12 H 0 1 N N N 35.572 -16.300 29.301 4.671 -2.359 -0.571 H48 QLD 57 QLD H49 H13 H 0 1 N N N 37.787 -14.763 23.994 8.954 0.412 2.567 H49 QLD 58 QLD H51 H14 H 0 1 N N N 38.126 -16.820 29.915 3.738 -0.852 -1.152 H51 QLD 59 QLD H59 H15 H 0 1 N N N 38.536 -19.493 27.517 1.632 0.198 -1.795 H59 QLD 60 QLD H60 H16 H 0 1 N N N 41.612 -20.289 26.512 1.125 3.265 1.199 H60 QLD 61 QLD H62 H18 H 0 1 N N N 45.757 -19.839 29.312 -2.802 1.972 3.624 H62 QLD 62 QLD H63 H19 H 0 1 N N N 47.517 -20.394 30.936 -4.981 1.033 4.282 H63 QLD 63 QLD H64 H20 H 0 1 N N N 45.101 -23.572 32.470 -5.459 -0.652 0.377 H64 QLD 64 QLD H65 H21 H 0 1 N N N 47.040 -23.015 33.531 -7.142 0.078 3.398 H65 QLD 65 QLD H66 H22 H 0 1 N N N 50.990 -22.723 35.132 -7.959 -4.062 2.232 H66 QLD 66 QLD H68 H23 H 0 1 N N N 51.239 -22.613 33.357 -9.657 -3.529 2.223 H68 QLD 67 QLD H67 H24 H 0 1 N N N 50.765 -21.153 34.290 -8.609 -3.187 0.825 H67 QLD 68 QLD H70 H25 H 0 1 N N N 41.305 -25.254 30.649 -3.740 -0.388 -3.761 H70 QLD 69 QLD H69 H26 H 0 1 N N N 41.420 -25.610 28.892 -2.365 -1.204 -2.978 H69 QLD 70 QLD H71 H27 H 0 1 N N N 42.942 -23.619 28.699 -3.974 -1.507 -1.322 H71 QLD 71 QLD H72 H28 H 0 1 N N N 42.323 -22.682 30.751 -2.238 0.609 -0.765 H72 QLD 72 QLD H75 H29 H 0 1 N N N 47.067 -27.308 32.034 -8.068 -1.032 -4.247 H75 QLD 73 QLD H74 H30 H 0 1 N N N 46.666 -25.566 32.212 -8.589 -1.685 -2.675 H74 QLD 74 QLD H73 H31 H 0 1 N N N 45.521 -26.816 32.806 -9.419 -0.273 -3.372 H73 QLD 75 QLD H76 H32 H 0 1 N N N 45.164 -27.587 30.496 -7.865 0.411 -1.564 H76 QLD 76 QLD H77 H33 H 0 1 N N N 46.310 -26.337 29.902 -7.344 1.064 -3.136 H77 QLD 77 # # 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 QLD N10 C9 DOUB Y N 1 QLD N10 N11 SING Y N 2 QLD C9 N8 SING Y N 3 QLD N11 N12 DOUB Y N 4 QLD N8 N12 SING Y N 5 QLD N8 C7 SING N N 6 QLD C2 C7 DOUB Y N 7 QLD C2 C3 SING Y N 8 QLD C7 C6 SING Y N 9 QLD N23 C24 SING Y N 10 QLD N23 C22 SING Y N 11 QLD C3 C4 DOUB Y N 12 QLD C18 C19 SING N N 13 QLD C18 C17 SING N N 14 QLD C24 C25 DOUB Y N 15 QLD C6 C13 SING N N 16 QLD C6 C5 DOUB Y N 17 QLD C19 C20 SING N N 18 QLD C13 C14 DOUB N E 19 QLD N21 C17 SING N N 20 QLD N21 C15 SING N N 21 QLD O42 C41 DOUB N N 22 QLD C4 C5 SING Y N 23 QLD C4 CL1 SING N N 24 QLD C22 C17 SING N N 25 QLD C22 N26 DOUB Y N 26 QLD C25 N26 SING Y N 27 QLD C25 C27 SING N N 28 QLD C14 C15 SING N N 29 QLD C15 O16 DOUB N N 30 QLD C20 C38 SING N N 31 QLD C41 C39 SING N N 32 QLD C41 O43 SING N N 33 QLD C39 C38 SING N N 34 QLD C39 N40 SING N N 35 QLD C27 C28 DOUB Y N 36 QLD C27 C32 SING Y N 37 QLD C28 C29 SING Y N 38 QLD O43 C45 SING N N 39 QLD C45 C44 SING N N 40 QLD N40 C32 SING N N 41 QLD C32 C31 DOUB Y N 42 QLD C29 C30 DOUB Y N 43 QLD C31 C30 SING Y N 44 QLD C30 N33 SING N N 45 QLD O35 C34 DOUB N N 46 QLD N33 C34 SING N N 47 QLD C34 O36 SING N N 48 QLD O36 C37 SING N N 49 QLD C13 H50 SING N N 50 QLD C18 H53 SING N N 51 QLD C18 H54 SING N N 52 QLD C17 H52 SING N N 53 QLD C19 H56 SING N N 54 QLD C19 H55 SING N N 55 QLD C20 H58 SING N N 56 QLD C20 H57 SING N N 57 QLD C24 H61 SING N N 58 QLD C2 H46 SING N N 59 QLD C3 H47 SING N N 60 QLD C5 H48 SING N N 61 QLD C9 H49 SING N N 62 QLD C14 H51 SING N N 63 QLD N21 H59 SING N N 64 QLD N23 H60 SING N N 65 QLD C28 H62 SING N N 66 QLD C29 H63 SING N N 67 QLD C31 H64 SING N N 68 QLD N33 H65 SING N N 69 QLD C37 H66 SING N N 70 QLD C37 H68 SING N N 71 QLD C37 H67 SING N N 72 QLD C38 H70 SING N N 73 QLD C38 H69 SING N N 74 QLD C39 H71 SING N N 75 QLD N40 H72 SING N N 76 QLD C44 H75 SING N N 77 QLD C44 H74 SING N N 78 QLD C44 H73 SING N N 79 QLD C45 H76 SING N N 80 QLD C45 H77 SING N N 81 # # 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 QLD SMILES ACDLabs 12.01 "[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(OCC)=O)c4cc(Cl)ccc4n5nnnc5" QLD InChI InChI 1.03 "InChI=1S/C30H32ClN9O5/c1-3-45-29(42)23-7-5-4-6-22(36-27(41)13-8-18-14-19(31)9-12-26(18)40-17-33-38-39-40)28-32-16-25(37-28)21-11-10-20(15-24(21)35-23)34-30(43)44-2/h8-17,22-23,35H,3-7H2,1-2H3,(H,32,37)(H,34,43)(H,36,41)/b13-8+/t22-,23+/m0/s1" QLD InChIKey InChI 1.03 BNKJNEZXZHRTHJ-GGRGIUQZSA-N QLD SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC(=O)OC)cc5N1" QLD SMILES CACTVS 3.385 "CCOC(=O)[CH]1CCCC[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4[nH]cc(n4)c5ccc(NC(=O)OC)cc5N1" QLD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)[C@H]1CCCC[C@@H](c2[nH]cc(n2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl" QLD SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C1CCCCC(c2[nH]cc(n2)-c3ccc(cc3N1)NC(=O)OC)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 QLD "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate" QLD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl (9~{R},14~{S})-14-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.0^{2,7}]octadeca-1(17),2,4,6,15(18)-pentaene-9-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QLD "Create component" 2019-11-15 RCSB QLD "Initial release" 2020-01-29 RCSB ##