data_C7T # _chem_comp.id C7T _chem_comp.name "(3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H27 Cl N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-17 _chem_comp.pdbx_modified_date 2018-04-06 _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 506.981 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C7T _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 6F06 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 C7T C1 C1 C 0 1 N N N 8.329 -1.889 -5.662 -4.422 5.418 1.109 C1 C7T 1 C7T C2 C2 C 0 1 N N N 6.908 -2.462 -5.590 -4.194 4.052 0.460 C2 C7T 2 C7T C4 C3 C 0 1 Y N N 0.515 1.840 -3.296 2.766 1.613 1.115 C4 C7T 3 C7T C7 C4 C 0 1 Y N N 1.019 1.728 -6.040 2.141 2.273 -1.501 C7 C7T 4 C7T C8 C5 C 0 1 Y N N 1.803 0.979 -5.156 1.135 2.125 -0.563 C8 C7T 5 C7T C12 C6 C 0 1 N N N 2.913 0.082 -5.709 -0.305 2.317 -0.962 C12 C7T 6 C7T C14 C7 C 0 1 N N N 5.343 -0.487 -5.695 -2.593 2.274 -0.002 C14 C7T 7 C7T C21 C8 C 0 1 Y N N 5.274 4.010 -4.458 -0.376 -1.981 0.410 C21 C7T 8 C7T C22 C9 C 0 1 Y N N 6.276 4.432 -5.307 -1.490 -2.601 -0.162 C22 C7T 9 C7T C23 C10 C 0 1 Y N N 4.882 6.222 -3.750 0.564 -4.150 0.885 C23 C7T 10 C7T C24 C11 C 0 1 Y N N 4.576 4.891 -3.667 0.661 -2.767 0.932 C24 C7T 11 C7T C3 C12 C 0 1 N N N 7.994 -2.931 -4.603 -4.370 5.295 -0.415 C3 C7T 12 C7T C5 C13 C 0 1 Y N N -0.255 2.600 -4.184 3.775 1.744 0.172 C5 C7T 13 C7T C6 C14 C 0 1 Y N N -0.010 2.546 -5.563 3.461 2.081 -1.137 C6 C7T 14 C7T C9 C15 C 0 1 Y N N 1.538 1.036 -3.796 1.448 1.800 0.744 C9 C7T 15 C7T CL CL1 CL 0 0 N N N -0.947 3.453 -6.727 4.722 2.260 -2.316 CL10 C7T 16 C7T O11 O1 O 0 1 N N N -1.259 3.366 -3.684 5.070 1.539 0.536 O11 C7T 17 C7T C13 C16 C 0 1 N N S 4.258 0.411 -5.080 -1.211 1.681 0.094 C13 C7T 18 C7T O15 O2 O 0 1 N N N 5.751 -0.236 -6.809 -3.473 1.671 -0.577 O15 C7T 19 C7T N16 N1 N 0 1 N N N 5.833 -1.597 -5.030 -2.850 3.475 0.552 N16 C7T 20 C7T N17 N2 N 0 1 N N N 4.555 1.838 -5.350 -1.278 0.219 -0.156 N17 C7T 21 C7T C18 C17 C 0 1 N N N -1.007 4.540 -2.901 5.377 0.261 1.104 C18 C7T 22 C7T C19 C18 C 0 1 N N N 4.930 2.631 -4.284 -0.298 -0.509 0.467 C19 C7T 23 C7T O20 O3 O 0 1 N N N 5.007 2.241 -3.141 0.613 0.044 1.051 O20 C7T 24 C7T O25 O4 O 0 1 N N N 3.631 4.351 -2.828 1.762 -2.181 1.468 O25 C7T 25 C7T C26 C19 C 0 1 N N N 2.677 5.213 -2.202 3.017 -2.770 1.183 C26 C7T 26 C7T C27 C20 C 0 1 N N N 1.373 5.173 -2.940 4.135 -1.808 1.491 C27 C7T 27 C7T C28 C21 C 0 1 N N N 0.376 4.621 -2.299 4.257 -0.701 0.802 C28 C7T 28 C7T C29 C22 C 0 1 N N N 6.521 -3.360 -6.699 -5.303 3.086 0.500 C29 C7T 29 C7T N30 N3 N 0 1 N N N 6.237 -4.034 -7.584 -6.160 2.340 0.532 N30 C7T 30 C7T C31 C23 C 0 1 Y N N 5.869 6.674 -4.622 -0.544 -4.749 0.321 C31 C7T 31 C7T C32 C24 C 0 1 Y N N 6.573 5.780 -5.408 -1.569 -3.976 -0.201 C32 C7T 32 C7T C33 C25 C 0 1 N N N 7.621 6.294 -6.393 -2.774 -4.642 -0.814 C33 C7T 33 C7T C34 C26 C 0 1 N N N 8.833 7.032 -5.797 -2.439 -5.548 -2.012 C34 C7T 34 C7T N35 N4 N 0 1 N N N 9.581 5.747 -5.984 -3.412 -6.502 -1.436 N35 C7T 35 C7T C36 C27 C 0 1 N N N 8.611 5.242 -6.963 -3.207 -5.928 -0.088 C36 C7T 36 C7T H1 H1 H 0 1 N N N 8.985 -2.154 -6.504 -5.395 5.602 1.566 H1 C7T 37 C7T H2 H2 H 0 1 N N N 8.516 -0.846 -5.366 -3.573 5.888 1.605 H2 C7T 38 C7T H3 H3 H 0 1 N N N 0.319 1.876 -2.235 3.009 1.362 2.136 H3 C7T 39 C7T H4 H4 H 0 1 N N N 1.210 1.674 -7.102 1.894 2.535 -2.519 H4 C7T 40 C7T H5 H5 H 0 1 N N N 2.665 -0.968 -5.494 -0.524 3.383 -1.034 H5 C7T 41 C7T H6 H6 H 0 1 N N N 2.982 0.227 -6.797 -0.482 1.842 -1.927 H6 C7T 42 C7T H7 H7 H 0 1 N N N 6.828 3.711 -5.892 -2.290 -2.002 -0.573 H7 C7T 43 C7T H8 H8 H 0 1 N N N 4.351 6.931 -3.132 1.358 -4.760 1.289 H8 C7T 44 C7T H9 H9 H 0 1 N N N 8.407 -3.948 -4.682 -5.308 5.397 -0.961 H9 C7T 45 C7T H10 H10 H 0 1 N N N 7.937 -2.640 -3.544 -3.487 5.683 -0.922 H10 C7T 46 C7T H11 H11 H 0 1 N N N 2.134 0.448 -3.113 0.662 1.692 1.476 H11 C7T 47 C7T H12 H12 H 0 1 N N N 4.210 0.234 -3.995 -0.801 1.866 1.087 H12 C7T 48 C7T H13 H13 H 0 1 N N N 5.449 -1.828 -4.136 -2.146 3.958 1.013 H13 C7T 49 C7T H14 H14 H 0 1 N N N 4.486 2.214 -6.274 -1.960 -0.188 -0.713 H14 C7T 50 C7T H15 H15 H 0 1 N N N -1.150 5.418 -3.547 6.305 -0.115 0.673 H15 C7T 51 C7T H16 H16 H 0 1 N N N -1.739 4.566 -2.080 5.490 0.361 2.183 H16 C7T 52 C7T H17 H17 H 0 1 N N N 3.063 6.243 -2.204 3.141 -3.669 1.786 H17 C7T 53 C7T H18 H18 H 0 1 N N N 2.517 4.884 -1.165 3.062 -3.034 0.126 H18 C7T 54 C7T H19 H19 H 0 1 N N N 1.264 5.574 -3.937 4.838 -2.035 2.280 H19 C7T 55 C7T H20 H20 H 0 1 N N N 0.546 4.212 -1.314 3.551 -0.479 0.015 H20 C7T 56 C7T H21 H21 H 0 1 N N N 6.086 7.730 -4.685 -0.614 -5.826 0.287 H21 C7T 57 C7T H22 H22 H 0 1 N N N 7.158 6.878 -7.202 -3.592 -3.947 -1.005 H22 C7T 58 C7T H23 H23 H 0 1 N N N 9.203 7.876 -6.398 -2.744 -5.136 -2.974 H23 C7T 59 C7T H24 H24 H 0 1 N N N 8.713 7.351 -4.751 -1.412 -5.913 -2.013 H24 C7T 60 C7T H25 H25 H 0 1 N N N 9.634 5.193 -5.153 -3.064 -7.447 -1.484 H25 C7T 61 C7T H27 H27 H 0 1 N N N 8.308 4.195 -6.815 -2.405 -6.406 0.475 H27 C7T 62 C7T H28 H28 H 0 1 N N N 8.894 5.396 -8.015 -4.126 -5.819 0.488 H28 C7T 63 # 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 C7T N30 C29 TRIP N N 1 C7T C36 C33 SING N N 2 C7T C36 N35 SING N N 3 C7T O15 C14 DOUB N N 4 C7T CL C6 SING N N 5 C7T C29 C2 SING N N 6 C7T C33 C34 SING N N 7 C7T C33 C32 SING N N 8 C7T C7 C6 DOUB Y N 9 C7T C7 C8 SING Y N 10 C7T N35 C34 SING N N 11 C7T C12 C8 SING N N 12 C7T C12 C13 SING N N 13 C7T C14 C13 SING N N 14 C7T C14 N16 SING N N 15 C7T C1 C2 SING N N 16 C7T C1 C3 SING N N 17 C7T C2 N16 SING N N 18 C7T C2 C3 SING N N 19 C7T C6 C5 SING Y N 20 C7T C32 C22 DOUB Y N 21 C7T C32 C31 SING Y N 22 C7T N17 C13 SING N N 23 C7T N17 C19 SING N N 24 C7T C22 C21 SING Y N 25 C7T C8 C9 DOUB Y N 26 C7T C31 C23 DOUB Y N 27 C7T C21 C19 SING N N 28 C7T C21 C24 DOUB Y N 29 C7T C19 O20 DOUB N N 30 C7T C5 O11 SING N N 31 C7T C5 C4 DOUB Y N 32 C7T C9 C4 SING Y N 33 C7T C23 C24 SING Y N 34 C7T O11 C18 SING N N 35 C7T C24 O25 SING N N 36 C7T C27 C28 DOUB N E 37 C7T C27 C26 SING N N 38 C7T C18 C28 SING N N 39 C7T O25 C26 SING N N 40 C7T C1 H1 SING N N 41 C7T C1 H2 SING N N 42 C7T C4 H3 SING N N 43 C7T C7 H4 SING N N 44 C7T C12 H5 SING N N 45 C7T C12 H6 SING N N 46 C7T C22 H7 SING N N 47 C7T C23 H8 SING N N 48 C7T C3 H9 SING N N 49 C7T C3 H10 SING N N 50 C7T C9 H11 SING N N 51 C7T C13 H12 SING N N 52 C7T N16 H13 SING N N 53 C7T N17 H14 SING N N 54 C7T C18 H15 SING N N 55 C7T C18 H16 SING N N 56 C7T C26 H17 SING N N 57 C7T C26 H18 SING N N 58 C7T C27 H19 SING N N 59 C7T C28 H20 SING N N 60 C7T C31 H21 SING N N 61 C7T C33 H22 SING N N 62 C7T C34 H23 SING N N 63 C7T C34 H24 SING N N 64 C7T N35 H25 SING N N 65 C7T C36 H27 SING N N 66 C7T C36 H28 SING N N 67 # 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 C7T InChI InChI 1.03 "InChI=1S/C27H27ClN4O4/c28-21-11-17-3-5-24(21)36-10-2-1-9-35-23-6-4-18(19-14-30-15-19)13-20(23)25(33)31-22(12-17)26(34)32-27(16-29)7-8-27/h1-6,11,13,19,22,30H,7-10,12,14-15H2,(H,31,33)(H,32,34)/b2-1+/t22-/m0/s1" C7T InChIKey InChI 1.03 GIZLJBNLBSDHDB-BIWRPXHWSA-N C7T SMILES_CANONICAL CACTVS 3.385 "Clc1cc2C[C@H](NC(=O)c3cc(ccc3OC\C=C\COc1cc2)C4CNC4)C(=O)NC5(CC5)C#N" C7T SMILES CACTVS 3.385 "Clc1cc2C[CH](NC(=O)c3cc(ccc3OCC=CCOc1cc2)C4CNC4)C(=O)NC5(CC5)C#N" C7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C[C@H](NC(=O)c3cc(ccc3OC/C=C/CO2)C4CNC4)C(=O)NC5(CC5)C#N)Cl" C7T SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1CC(NC(=O)c3cc(ccc3OCC=CCO2)C4CNC4)C(=O)NC5(CC5)C#N)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 C7T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C7T "Create component" 2017-11-17 EBI C7T "Initial release" 2018-04-11 RCSB #