data_7YS # _chem_comp.id 7YS _chem_comp.name "(10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 Cl F N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-07-21 _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 460.889 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7YS _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 5U6C _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 7YS N3 N1 N 0 1 Y N N -2.053 -22.949 -18.048 -0.833 -3.831 0.577 N3 7YS 1 7YS C4 C1 C 0 1 Y N N -2.092 -22.018 -17.048 -1.889 -3.042 0.468 C4 7YS 2 7YS C5 C2 C 0 1 Y N N -2.941 -20.898 -17.100 -1.747 -1.699 -0.056 C5 7YS 3 7YS C7 C3 C 0 1 Y N N -2.957 -19.891 -16.033 -2.933 -0.828 -0.239 C7 7YS 4 7YS C8 C4 C 0 1 Y N N -2.723 -20.012 -14.608 -4.268 -1.261 -0.469 C8 7YS 5 7YS C15 C5 C 0 1 Y N N -4.733 -17.922 -20.271 1.867 1.241 -0.501 C15 7YS 6 7YS C17 C6 C 0 1 N N R -5.381 -20.418 -20.434 2.585 -1.130 0.212 C17 7YS 7 7YS C20 C7 C 0 1 Y N N -3.725 -19.221 -22.114 4.143 0.775 0.045 C20 7YS 8 7YS C21 C8 C 0 1 Y N N -3.039 -18.037 -22.524 4.481 2.079 -0.243 C21 7YS 9 7YS C22 C9 C 0 1 Y N N -3.190 -16.818 -21.831 3.492 2.979 -0.651 C22 7YS 10 7YS C28 C10 C 0 1 N N N -3.254 -16.565 -14.555 -4.770 2.293 -0.309 C28 7YS 11 7YS C1 C11 C 0 1 Y N N -3.719 -21.674 -19.203 0.468 -2.064 -0.339 C1 7YS 12 7YS C2 C12 C 0 1 Y N N -2.865 -22.789 -19.144 0.310 -3.431 0.227 C2 7YS 13 7YS N6 N2 N 0 1 Y N N -3.758 -20.731 -18.187 -0.593 -1.347 -0.465 N6 7YS 14 7YS N9 N3 N 0 1 Y N N -2.817 -18.841 -13.989 -5.071 -0.186 -0.522 N9 7YS 15 7YS N10 N4 N 0 1 Y N N -3.105 -17.961 -14.959 -4.219 0.924 -0.370 N10 7YS 16 7YS C11 C13 C 0 1 Y N N -3.213 -18.519 -16.223 -2.975 0.488 -0.346 C11 7YS 17 7YS C12 C14 C 0 1 N N N -3.537 -17.702 -17.461 -1.837 1.512 -0.398 C12 7YS 18 7YS N13 N5 N 0 1 N N N -5.027 -17.658 -17.776 -0.571 1.196 0.263 N13 7YS 19 7YS C14 C15 C 0 1 N N N -5.605 -17.761 -19.068 0.453 0.966 -0.629 C14 7YS 20 7YS C16 C16 C 0 1 Y N N -4.604 -19.190 -20.955 2.842 0.423 -0.056 C16 7YS 21 7YS O18 O1 O 0 1 N N N -4.515 -21.560 -20.334 1.699 -1.699 -0.785 O18 7YS 22 7YS C19 C17 C 0 1 N N N -6.562 -20.781 -21.347 2.004 -1.219 1.593 C19 7YS 23 7YS C23 C18 C 0 1 Y N N -4.032 -16.749 -20.709 2.191 2.636 -0.739 C23 7YS 24 7YS F24 F1 F 0 1 N N N -2.230 -18.053 -23.589 5.811 2.480 -0.166 F24 7YS 25 7YS CL25 CL1 CL 0 0 N N N -3.437 -20.655 -23.077 5.354 -0.289 0.518 CL25 7YS 26 7YS O26 O2 O 0 1 N N N -6.832 -17.728 -19.303 0.086 0.474 -1.686 O26 7YS 27 7YS C27 C19 C 0 1 N N N -5.984 -17.494 -16.662 -0.458 1.088 1.710 C27 7YS 28 7YS C29 C20 C 0 1 N N N -1.871 -15.913 -14.414 -5.073 2.656 1.146 C29 7YS 29 7YS O30 O3 O 0 1 N N N -1.170 -16.003 -15.656 -5.606 3.981 1.205 O30 7YS 30 7YS C31 C21 C 0 1 N N N -2.404 -21.203 -13.778 -4.720 -2.627 -0.759 C31 7YS 31 7YS N32 N6 N 0 1 N N N -2.828 -23.733 -20.186 1.390 -4.265 0.308 N32 7YS 32 7YS H1 H1 H 0 1 N N N -1.450 -22.147 -16.189 -2.847 -3.376 0.894 H1 7YS 33 7YS H2 H2 H 0 1 N N N -5.780 -20.172 -19.439 3.567 -1.621 0.164 H2 7YS 34 7YS H3 H3 H 0 1 N N N -2.659 -15.938 -22.163 3.764 3.990 -0.832 H3 7YS 35 7YS H4 H4 H 0 1 N N N -3.836 -16.025 -15.316 -4.042 2.996 -0.715 H4 7YS 36 7YS H5 H5 H 0 1 N N N -3.780 -16.518 -13.590 -5.688 2.341 -0.894 H5 7YS 37 7YS H6 H6 H 0 1 N N N -3.011 -18.144 -18.320 -1.650 1.811 -1.395 H6 7YS 38 7YS H7 H7 H 0 1 N N N -3.182 -16.673 -17.304 -2.219 2.433 0.106 H7 7YS 39 7YS H8 H8 H 0 1 N N N -7.085 -21.658 -20.939 1.831 -2.265 1.847 H8 7YS 40 7YS H9 H9 H 0 1 N N N -7.258 -19.931 -21.401 2.700 -0.781 2.309 H9 7YS 41 7YS H10 H10 H 0 1 N N N -6.188 -21.013 -22.355 1.060 -0.676 1.625 H10 7YS 42 7YS H11 H11 H 0 1 N N N -4.151 -15.816 -20.178 1.397 3.300 -1.045 H11 7YS 43 7YS H12 H12 H 0 1 N N N -5.433 -17.425 -15.712 -0.650 0.059 2.013 H12 7YS 44 7YS H13 H13 H 0 1 N N N -6.570 -16.575 -16.814 0.547 1.376 2.018 H13 7YS 45 7YS H14 H14 H 0 1 N N N -6.662 -18.360 -16.631 -1.186 1.748 2.181 H14 7YS 46 7YS H15 H15 H 0 1 N N N -1.299 -16.434 -13.632 -5.800 1.954 1.552 H15 7YS 47 7YS H16 H16 H 0 1 N N N -1.991 -14.855 -14.137 -4.154 2.608 1.732 H16 7YS 48 7YS H17 H17 H 0 1 N N N -0.315 -15.599 -15.567 -5.821 4.279 2.100 H17 7YS 49 7YS H18 H18 H 0 1 N N N -2.292 -20.899 -12.727 -4.948 -3.141 0.175 H18 7YS 50 7YS H19 H19 H 0 1 N N N -3.219 -21.937 -13.862 -5.614 -2.590 -1.381 H19 7YS 51 7YS H20 H20 H 0 1 N N N -1.465 -21.655 -14.131 -3.932 -3.166 -1.287 H20 7YS 52 7YS H21 H21 H 0 1 N N N -2.163 -24.446 -19.967 2.258 -3.966 -0.004 H21 7YS 53 7YS H22 H22 H 0 1 N N N -3.733 -24.144 -20.296 1.288 -5.156 0.677 H22 7YS 54 # 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 7YS F24 C21 SING N N 1 7YS CL25 C20 SING N N 2 7YS C21 C20 DOUB Y N 3 7YS C21 C22 SING Y N 4 7YS C20 C16 SING Y N 5 7YS C22 C23 DOUB Y N 6 7YS C19 C17 SING N N 7 7YS C16 C17 SING N N 8 7YS C16 C15 DOUB Y N 9 7YS C23 C15 SING Y N 10 7YS C17 O18 SING N N 11 7YS O18 C1 SING N N 12 7YS C15 C14 SING N N 13 7YS N32 C2 SING N N 14 7YS O26 C14 DOUB N N 15 7YS C1 C2 DOUB Y N 16 7YS C1 N6 SING Y N 17 7YS C2 N3 SING Y N 18 7YS C14 N13 SING N N 19 7YS N6 C5 DOUB Y N 20 7YS N3 C4 DOUB Y N 21 7YS N13 C12 SING N N 22 7YS N13 C27 SING N N 23 7YS C12 C11 SING N N 24 7YS C5 C4 SING Y N 25 7YS C5 C7 SING N N 26 7YS C11 C7 DOUB Y N 27 7YS C11 N10 SING Y N 28 7YS C7 C8 SING Y N 29 7YS O30 C29 SING N N 30 7YS N10 C28 SING N N 31 7YS N10 N9 SING Y N 32 7YS C8 N9 DOUB Y N 33 7YS C8 C31 SING N N 34 7YS C28 C29 SING N N 35 7YS C4 H1 SING N N 36 7YS C17 H2 SING N N 37 7YS C22 H3 SING N N 38 7YS C28 H4 SING N N 39 7YS C28 H5 SING N N 40 7YS C12 H6 SING N N 41 7YS C12 H7 SING N N 42 7YS C19 H8 SING N N 43 7YS C19 H9 SING N N 44 7YS C19 H10 SING N N 45 7YS C23 H11 SING N N 46 7YS C27 H12 SING N N 47 7YS C27 H13 SING N N 48 7YS C27 H14 SING N N 49 7YS C29 H15 SING N N 50 7YS C29 H16 SING N N 51 7YS O30 H17 SING N N 52 7YS C31 H18 SING N N 53 7YS C31 H19 SING N N 54 7YS C31 H20 SING N N 55 7YS N32 H21 SING N N 56 7YS N32 H22 SING N N 57 # 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 7YS SMILES ACDLabs 12.01 "n2cc3c1c(nn(CCO)c1CN(C)C(c4c(C(Oc(c2N)n3)C)c(c(cc4)F)Cl)=O)C" 7YS InChI InChI 1.03 "InChI=1S/C21H22ClFN6O3/c1-10-16-14-8-25-19(24)20(26-14)32-11(2)17-12(4-5-13(23)18(17)22)21(31)28(3)9-15(16)29(27-10)6-7-30/h4-5,8,11,30H,6-7,9H2,1-3H3,(H2,24,25)/t11-/m1/s1" 7YS InChIKey InChI 1.03 VFRJEYJOQSRCNK-LLVKDONJSA-N 7YS SMILES_CANONICAL CACTVS 3.385 "C[C@H]1Oc2nc(cnc2N)c3c(C)nn(CCO)c3CN(C)C(=O)c4ccc(F)c(Cl)c14" 7YS SMILES CACTVS 3.385 "C[CH]1Oc2nc(cnc2N)c3c(C)nn(CCO)c3CN(C)C(=O)c4ccc(F)c(Cl)c14" 7YS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c-2c(n(n1)CCO)CN(C(=O)c3ccc(c(c3[C@H](Oc4c(ncc2n4)N)C)Cl)F)C" 7YS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c-2c(n(n1)CCO)CN(C(=O)c3ccc(c(c3C(Oc4c(ncc2n4)N)C)Cl)F)C" # 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 7YS "SYSTEMATIC NAME" ACDLabs 12.01 "(10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7YS "Create component" 2016-12-13 RCSB 7YS "Initial release" 2017-07-26 RCSB #