data_BVJ # _chem_comp.id BVJ _chem_comp.name "methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H23 Cl F N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-25 _chem_comp.pdbx_modified_date 2017-11-03 _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 575.978 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BVJ _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 5QCM _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 BVJ C13 C1 C 0 1 N N N 38.417 -17.164 28.236 -2.714 0.827 -0.029 C13 BVJ 1 BVJ C18 C2 C 0 1 N N N 38.918 -20.960 27.320 -1.745 -3.007 1.358 C18 BVJ 2 BVJ C15 C3 C 0 1 N N N 39.342 -19.230 29.157 -1.003 -0.784 0.613 C15 BVJ 3 BVJ C20 C4 C 0 1 N N S 40.375 -21.434 29.341 0.693 -2.410 1.324 C20 BVJ 4 BVJ C21 C5 C 0 1 Y N N 40.214 -22.913 29.036 0.926 -3.799 0.783 C21 BVJ 5 BVJ C22 C6 C 0 1 Y N N 39.900 -23.232 27.712 -0.106 -4.611 0.368 C22 BVJ 6 BVJ C23 C7 C 0 1 N N N 39.678 -22.125 26.709 -1.548 -4.180 0.399 C23 BVJ 7 BVJ C24 C8 C 0 1 Y N N 40.408 -23.935 29.964 2.236 -4.253 0.710 C24 BVJ 8 BVJ C34 C9 C 0 1 Y N N 44.949 -20.880 29.619 4.676 0.324 1.285 C34 BVJ 9 BVJ C27 C10 C 0 1 Y N N 39.810 -24.573 27.346 0.176 -5.885 -0.109 C27 BVJ 10 BVJ C33 C11 C 0 1 Y N N 46.298 -20.939 29.934 5.591 1.139 0.649 C33 BVJ 11 BVJ CL1 CL1 CL 0 0 N N N 34.034 -14.585 29.631 -7.103 -0.243 -2.582 CL1 BVJ 12 BVJ C2 C12 C 0 1 Y N N 37.044 -13.803 27.108 -6.022 2.613 -0.003 C2 BVJ 13 BVJ C3 C13 C 0 1 Y N N 35.863 -13.707 27.826 -6.751 1.832 -0.881 C3 BVJ 14 BVJ C4 C14 C 0 1 Y N N 35.487 -14.735 28.671 -6.174 0.727 -1.483 C4 BVJ 15 BVJ C5 C15 C 0 1 Y N N 36.301 -15.850 28.803 -4.859 0.392 -1.212 C5 BVJ 16 BVJ C6 C16 C 0 1 Y N N 37.510 -15.987 28.111 -4.110 1.175 -0.324 C6 BVJ 17 BVJ C7 C17 C 0 1 Y N N 37.832 -14.951 27.220 -4.704 2.294 0.282 C7 BVJ 18 BVJ N8 N1 N 0 1 Y N N 38.883 -15.163 26.275 -3.967 3.084 1.171 N8 BVJ 19 BVJ C9 C18 C 0 1 Y N N 38.868 -15.298 24.945 -4.389 4.182 1.838 C9 BVJ 20 BVJ N10 N2 N 0 1 Y N N 40.056 -15.639 24.526 -3.387 4.606 2.561 N10 BVJ 21 BVJ N11 N3 N 0 1 Y N N 40.831 -15.706 25.638 -2.360 3.852 2.399 N11 BVJ 22 BVJ N12 N4 N 0 1 Y N N 40.146 -15.411 26.696 -2.631 2.903 1.569 N12 BVJ 23 BVJ C14 C19 C 0 1 N N N 38.213 -18.399 28.666 -2.393 -0.436 0.325 C14 BVJ 24 BVJ O16 O1 O 0 1 N N N 40.029 -18.896 30.111 -0.121 0.036 0.433 O16 BVJ 25 BVJ F17 F1 F 0 1 N N N 35.921 -16.819 29.648 -4.300 -0.688 -1.801 F17 BVJ 26 BVJ N19 N5 N 0 1 N N N 39.586 -20.473 28.537 -0.697 -2.011 1.077 N19 BVJ 27 BVJ C25 C20 C 0 1 Y N N 40.317 -25.257 29.583 2.512 -5.518 0.231 C25 BVJ 28 BVJ C26 C21 C 0 1 Y N N 40.019 -25.579 28.277 1.477 -6.337 -0.178 C26 BVJ 29 BVJ C28 C22 C 0 1 N N N 41.875 -21.132 29.200 1.621 -1.442 0.637 C28 BVJ 30 BVJ O29 O2 O 0 1 N N N 42.339 -20.700 28.145 1.577 -1.310 -0.568 O29 BVJ 31 BVJ C30 C23 C 0 1 Y N N 44.407 -21.728 31.799 3.102 0.705 -0.493 C30 BVJ 32 BVJ C31 C24 C 0 1 Y N N 45.751 -21.782 32.113 4.017 1.520 -1.129 C31 BVJ 33 BVJ C32 C25 C 0 1 Y N N 46.711 -21.423 31.173 5.264 1.739 -0.560 C32 BVJ 34 BVJ C35 C26 C 0 1 Y N N 43.994 -21.304 30.541 3.429 0.105 0.716 C35 BVJ 35 BVJ N36 N6 N 0 1 N N N 42.601 -21.421 30.306 2.500 -0.722 1.362 N36 BVJ 36 BVJ N37 N7 N 0 1 N N N 48.036 -21.739 31.569 6.193 2.566 -1.205 N37 BVJ 37 BVJ C38 C27 C 0 1 N N N 49.195 -21.556 30.889 7.513 2.328 -1.074 C38 BVJ 38 BVJ O39 O3 O 0 1 N N N 50.162 -22.300 31.465 8.408 3.187 -1.599 O39 BVJ 39 BVJ O40 O4 O 0 1 N N N 49.357 -20.846 29.918 7.896 1.338 -0.482 O40 BVJ 40 BVJ C41 C28 C 0 1 N N N 51.191 -22.829 30.589 9.812 2.867 -1.419 C41 BVJ 41 BVJ H45 H1 H 0 1 N N N 39.430 -16.973 27.916 -1.944 1.580 -0.100 H45 BVJ 42 BVJ H48 H3 H 0 1 N N N 38.865 -20.141 26.587 -2.728 -2.562 1.200 H48 BVJ 43 BVJ H47 H4 H 0 1 N N N 37.900 -21.289 27.576 -1.658 -3.353 2.388 H47 BVJ 44 BVJ H49 H5 H 0 1 N N N 40.111 -21.286 30.399 0.888 -2.401 2.396 H49 BVJ 45 BVJ H50 H6 H 0 1 N N N 39.101 -22.522 25.861 -2.165 -5.017 0.725 H50 BVJ 46 BVJ H51 H7 H 0 1 N N N 40.654 -21.766 26.352 -1.855 -3.879 -0.603 H51 BVJ 47 BVJ H52 H8 H 0 1 N N N 40.632 -23.689 30.991 3.044 -3.613 1.031 H52 BVJ 48 BVJ H59 H9 H 0 1 N N N 44.637 -20.504 28.656 4.932 -0.146 2.223 H59 BVJ 49 BVJ H55 H10 H 0 1 N N N 39.575 -24.832 26.324 -0.632 -6.527 -0.429 H55 BVJ 50 BVJ H58 H11 H 0 1 N N N 47.032 -20.608 29.215 6.562 1.309 1.091 H58 BVJ 51 BVJ H42 H12 H 0 1 N N N 37.354 -12.993 26.464 -6.479 3.475 0.458 H42 BVJ 52 BVJ H43 H13 H 0 1 N N N 35.238 -12.832 27.726 -7.777 2.086 -1.099 H43 BVJ 53 BVJ H44 H14 H 0 1 N N N 38.005 -15.148 24.314 -5.372 4.626 1.782 H44 BVJ 54 BVJ H46 H15 H 0 1 N N N 37.213 -18.808 28.660 -3.164 -1.189 0.395 H46 BVJ 55 BVJ H53 H17 H 0 1 N N N 40.479 -26.040 30.309 3.533 -5.865 0.176 H53 BVJ 56 BVJ H54 H18 H 0 1 N N N 39.948 -26.615 27.979 1.687 -7.329 -0.551 H54 BVJ 57 BVJ H56 H19 H 0 1 N N N 43.672 -22.017 32.536 2.132 0.534 -0.936 H56 BVJ 58 BVJ H57 H20 H 0 1 N N N 46.059 -22.106 33.096 3.763 1.986 -2.069 H57 BVJ 59 BVJ H60 H21 H 0 1 N N N 42.071 -21.772 31.078 2.490 -0.776 2.330 H60 BVJ 60 BVJ H61 H22 H 0 1 N N N 48.128 -22.154 32.474 5.886 3.310 -1.747 H61 BVJ 61 BVJ H62 H23 H 0 1 N N N 51.912 -23.412 31.180 10.424 3.638 -1.888 H62 BVJ 62 BVJ H64 H24 H 0 1 N N N 50.729 -23.478 29.831 10.041 2.820 -0.354 H64 BVJ 63 BVJ H63 H25 H 0 1 N N N 51.712 -21.998 30.092 10.027 1.903 -1.880 H63 BVJ 64 # 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 BVJ N10 C9 DOUB Y N 1 BVJ N10 N11 SING Y N 2 BVJ C9 N8 SING Y N 3 BVJ N11 N12 DOUB Y N 4 BVJ N8 N12 SING Y N 5 BVJ N8 C7 SING N N 6 BVJ C23 C18 SING N N 7 BVJ C23 C22 SING N N 8 BVJ C2 C7 DOUB Y N 9 BVJ C2 C3 SING Y N 10 BVJ C7 C6 SING Y N 11 BVJ C18 N19 SING N N 12 BVJ C27 C22 DOUB Y N 13 BVJ C27 C26 SING Y N 14 BVJ C22 C21 SING Y N 15 BVJ C3 C4 DOUB Y N 16 BVJ C6 C13 SING N N 17 BVJ C6 C5 DOUB Y N 18 BVJ O29 C28 DOUB N N 19 BVJ C13 C14 DOUB N E 20 BVJ C26 C25 DOUB Y N 21 BVJ N19 C15 SING N N 22 BVJ N19 C20 SING N N 23 BVJ C14 C15 SING N N 24 BVJ C4 C5 SING Y N 25 BVJ C4 CL1 SING N N 26 BVJ C5 F17 SING N N 27 BVJ C21 C20 SING N N 28 BVJ C21 C24 DOUB Y N 29 BVJ C15 O16 DOUB N N 30 BVJ C28 C20 SING N N 31 BVJ C28 N36 SING N N 32 BVJ C25 C24 SING Y N 33 BVJ C34 C33 DOUB Y N 34 BVJ C34 C35 SING Y N 35 BVJ O40 C38 DOUB N N 36 BVJ C33 C32 SING Y N 37 BVJ N36 C35 SING N N 38 BVJ C35 C30 DOUB Y N 39 BVJ C41 O39 SING N N 40 BVJ C38 O39 SING N N 41 BVJ C38 N37 SING N N 42 BVJ C32 N37 SING N N 43 BVJ C32 C31 DOUB Y N 44 BVJ C30 C31 SING Y N 45 BVJ C13 H45 SING N N 46 BVJ C18 H48 SING N N 47 BVJ C18 H47 SING N N 48 BVJ C20 H49 SING N N 49 BVJ C23 H50 SING N N 50 BVJ C23 H51 SING N N 51 BVJ C24 H52 SING N N 52 BVJ C34 H59 SING N N 53 BVJ C27 H55 SING N N 54 BVJ C33 H58 SING N N 55 BVJ C2 H42 SING N N 56 BVJ C3 H43 SING N N 57 BVJ C9 H44 SING N N 58 BVJ C14 H46 SING N N 59 BVJ C25 H53 SING N N 60 BVJ C26 H54 SING N N 61 BVJ C30 H56 SING N N 62 BVJ C31 H57 SING N N 63 BVJ N36 H60 SING N N 64 BVJ N37 H61 SING N N 65 BVJ C41 H62 SING N N 66 BVJ C41 H64 SING N N 67 BVJ C41 H63 SING N N 68 # 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 BVJ InChI InChI 1.03 "InChI=1S/C28H23ClFN7O4/c1-41-28(40)33-19-8-6-18(7-9-19)32-27(39)26-20-5-3-2-4-17(20)14-15-36(26)24(38)13-10-21-23(37-16-31-34-35-37)12-11-22(29)25(21)30/h2-13,16,26H,14-15H2,1H3,(H,32,39)(H,33,40)/b13-10+/t26-/m0/s1" BVJ InChIKey InChI 1.03 VNRXJEHYEMPJMV-ITMPFJHPSA-N BVJ SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc(NC(=O)[C@H]2N(CCc3ccccc23)C(=O)/C=C/c4c(F)c(Cl)ccc4n5cnnn5)cc1" BVJ SMILES CACTVS 3.385 "COC(=O)Nc1ccc(NC(=O)[CH]2N(CCc3ccccc23)C(=O)C=Cc4c(F)c(Cl)ccc4n5cnnn5)cc1" BVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)Nc1ccc(cc1)NC(=O)[C@@H]2c3ccccc3CCN2C(=O)/C=C/c4c(ccc(c4F)Cl)n5cnnn5" BVJ SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)Nc1ccc(cc1)NC(=O)C2c3ccccc3CCN2C(=O)C=Cc4c(ccc(c4F)Cl)n5cnnn5" # 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 BVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]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 BVJ "Create component" 2017-08-25 RCSB BVJ "Modify value order" 2017-08-25 RCSB BVJ "Initial release" 2017-11-08 RCSB #