data_7GQ # _chem_comp.id 7GQ _chem_comp.name "N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 Cl2 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-21 _chem_comp.pdbx_modified_date 2017-04-21 _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 499.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7GQ _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 5TNT _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 7GQ CL1 CL1 CL 0 0 N N N -10.617 -34.016 -7.283 7.760 1.057 0.961 CL1 7GQ 1 7GQ C19 C1 C 0 1 Y N N -11.716 -34.348 -8.599 6.097 0.631 0.709 C19 7GQ 2 7GQ C18 C2 C 0 1 Y N N -13.089 -34.061 -8.535 5.284 1.402 -0.131 C18 7GQ 3 7GQ C21 C3 C 0 1 Y N N -14.104 -33.498 -7.647 5.487 2.607 -0.945 C21 7GQ 4 7GQ N7 N1 N 0 1 N N N -13.951 -33.179 -6.355 6.667 3.326 -1.071 N7 7GQ 5 7GQ N6 N2 N 0 1 Y N N -15.273 -33.490 -8.225 4.350 2.875 -1.527 N6 7GQ 6 7GQ O1 O1 O 0 1 Y N N -15.140 -34.094 -9.506 3.386 1.912 -1.149 O1 7GQ 7 7GQ C17 C4 C 0 1 Y N N -13.834 -34.414 -9.673 3.946 1.022 -0.308 C17 7GQ 8 7GQ C20 C5 C 0 1 Y N N -11.245 -34.946 -9.770 5.560 -0.466 1.323 C20 7GQ 9 7GQ N5 N3 N 0 1 Y N N -11.960 -35.293 -10.847 4.295 -0.808 1.138 N5 7GQ 10 7GQ C16 C6 C 0 1 Y N N -13.274 -35.029 -10.808 3.480 -0.112 0.364 C16 7GQ 11 7GQ N4 N4 N 0 1 N N N -13.988 -35.431 -11.955 2.158 -0.518 0.205 N4 7GQ 12 7GQ C15 C7 C 0 1 N N N -13.314 -36.086 -13.137 1.716 -1.346 1.352 C15 7GQ 13 7GQ C11 C8 C 0 1 N N S -14.491 -36.327 -14.081 1.274 -2.707 0.729 C11 7GQ 14 7GQ C14 C9 C 0 1 N N S -15.428 -35.279 -12.229 2.002 -1.365 -1.017 C14 7GQ 15 7GQ C13 C10 C 0 1 N N N -15.268 -34.164 -13.275 3.118 -2.447 -0.893 C13 7GQ 16 7GQ C12 C11 C 0 1 N N N -14.718 -34.877 -14.541 2.614 -3.364 0.271 C12 7GQ 17 7GQ C10 C12 C 0 1 N N R -15.646 -36.520 -13.107 0.721 -2.194 -0.649 C10 7GQ 18 7GQ N3 N5 N 0 1 N N N -15.537 -37.724 -12.296 -0.461 -1.343 -0.489 N3 7GQ 19 7GQ C9 C13 C 0 1 N N N -15.527 -38.959 -12.819 -1.687 -1.899 -0.418 C9 7GQ 20 7GQ O O2 O 0 1 N N N -15.653 -39.173 -14.027 -1.811 -3.107 -0.486 O 7GQ 21 7GQ C6 C14 C 0 1 Y N N -15.369 -40.095 -11.859 -2.878 -1.042 -0.256 C6 7GQ 22 7GQ C5 C15 C 0 1 Y N N -16.345 -41.088 -11.856 -2.736 0.345 -0.177 C5 7GQ 23 7GQ C4 C16 C 0 1 Y N N -16.230 -42.195 -11.045 -3.850 1.142 -0.027 C4 7GQ 24 7GQ C7 C17 C 0 1 Y N N -14.265 -40.259 -11.018 -4.151 -1.617 -0.188 C7 7GQ 25 7GQ CL CL2 CL 0 0 N N N -12.940 -39.128 -11.075 -4.334 -3.340 -0.292 CL 7GQ 26 7GQ C8 C18 C 0 1 Y N N -14.147 -41.361 -10.187 -5.260 -0.812 -0.037 C8 7GQ 27 7GQ C3 C19 C 0 1 Y N N -15.140 -42.349 -10.197 -5.114 0.567 0.047 C3 7GQ 28 7GQ N1 N6 N 0 1 Y N N -15.024 -43.549 -9.429 -6.242 1.380 0.200 N1 7GQ 29 7GQ C2 C20 C 0 1 Y N N -15.288 -44.819 -9.788 -7.524 0.975 0.292 C2 7GQ 30 7GQ N N7 N 0 1 Y N N -15.131 -45.634 -8.774 -8.276 2.037 0.427 N 7GQ 31 7GQ N2 N8 N 0 1 Y N N -14.683 -43.502 -8.108 -6.263 2.781 0.296 N2 7GQ 32 7GQ C1 C21 C 0 1 Y N N -14.752 -44.774 -7.772 -7.516 3.132 0.426 C1 7GQ 33 7GQ C C22 C 0 1 N N N -14.375 -45.263 -6.421 -8.019 4.547 0.560 C 7GQ 34 7GQ H18 H1 H 0 1 N N N -14.841 -32.953 -5.959 7.462 3.042 -0.594 H18 7GQ 35 7GQ H19 H2 H 0 1 N N N -13.556 -33.956 -5.865 6.697 4.113 -1.637 H19 7GQ 36 7GQ H17 H3 H 0 1 N N N -10.186 -35.151 -9.811 6.180 -1.066 1.972 H17 7GQ 37 7GQ H16 H4 H 0 1 N N N -12.833 -37.032 -12.849 2.540 -1.499 2.049 H16 7GQ 38 7GQ H15 H5 H 0 1 N N N -12.567 -35.418 -13.592 0.876 -0.871 1.859 H15 7GQ 39 7GQ H9 H6 H 0 1 N N N -14.360 -37.086 -14.866 0.602 -3.320 1.329 H9 7GQ 40 7GQ H14 H7 H 0 1 N N N -16.122 -35.108 -11.392 1.967 -0.827 -1.964 H14 7GQ 41 7GQ H12 H8 H 0 1 N N N -14.558 -33.401 -12.922 3.199 -3.018 -1.818 H12 7GQ 42 7GQ H13 H9 H 0 1 N N N -16.238 -33.692 -13.488 4.073 -1.982 -0.649 H13 7GQ 43 7GQ H10 H10 H 0 1 N N N -13.774 -34.418 -14.869 3.336 -3.366 1.088 H10 7GQ 44 7GQ H11 H11 H 0 1 N N N -15.450 -34.837 -15.361 2.438 -4.378 -0.087 H11 7GQ 45 7GQ H8 H12 H 0 1 N N N -16.613 -36.463 -13.629 0.541 -3.009 -1.350 H8 7GQ 46 7GQ H7 H13 H 0 1 N N N -15.466 -37.626 -11.303 -0.361 -0.380 -0.434 H7 7GQ 47 7GQ H5 H14 H 0 1 N N N -17.206 -40.988 -12.500 -1.755 0.793 -0.234 H5 7GQ 48 7GQ H4 H15 H 0 1 N N N -16.998 -42.954 -11.068 -3.741 2.215 0.035 H4 7GQ 49 7GQ H6 H16 H 0 1 N N N -13.292 -41.458 -9.534 -6.244 -1.255 0.016 H6 7GQ 50 7GQ H3 H17 H 0 1 N N N -15.589 -45.125 -10.779 -7.870 -0.048 0.260 H3 7GQ 51 7GQ H1 H18 H 0 1 N N N -14.455 -46.360 -6.392 -8.046 4.824 1.613 H1 7GQ 52 7GQ H H19 H 0 1 N N N -13.340 -44.965 -6.199 -7.352 5.222 0.023 H 7GQ 53 7GQ H2 H20 H 0 1 N N N -15.051 -44.826 -5.671 -9.022 4.617 0.139 H2 7GQ 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 7GQ C12 C11 SING N N 1 7GQ C12 C13 SING N N 2 7GQ C11 C15 SING N N 3 7GQ C11 C10 SING N N 4 7GQ O C9 DOUB N N 5 7GQ C13 C14 SING N N 6 7GQ C15 N4 SING N N 7 7GQ C10 N3 SING N N 8 7GQ C10 C14 SING N N 9 7GQ C9 N3 SING N N 10 7GQ C9 C6 SING N N 11 7GQ C14 N4 SING N N 12 7GQ N4 C16 SING N N 13 7GQ C6 C5 DOUB Y N 14 7GQ C6 C7 SING Y N 15 7GQ C5 C4 SING Y N 16 7GQ CL C7 SING N N 17 7GQ C4 C3 DOUB Y N 18 7GQ C7 C8 DOUB Y N 19 7GQ N5 C16 DOUB Y N 20 7GQ N5 C20 SING Y N 21 7GQ C16 C17 SING Y N 22 7GQ C3 C8 SING Y N 23 7GQ C3 N1 SING N N 24 7GQ C2 N1 SING Y N 25 7GQ C2 N DOUB Y N 26 7GQ C20 C19 DOUB Y N 27 7GQ C17 O1 SING Y N 28 7GQ C17 C18 DOUB Y N 29 7GQ O1 N6 SING Y N 30 7GQ N1 N2 SING Y N 31 7GQ N C1 SING Y N 32 7GQ C19 C18 SING Y N 33 7GQ C19 CL1 SING N N 34 7GQ C18 C21 SING Y N 35 7GQ N6 C21 DOUB Y N 36 7GQ N2 C1 DOUB Y N 37 7GQ C1 C SING N N 38 7GQ C21 N7 SING N N 39 7GQ N7 H18 SING N N 40 7GQ N7 H19 SING N N 41 7GQ C20 H17 SING N N 42 7GQ C15 H16 SING N N 43 7GQ C15 H15 SING N N 44 7GQ C11 H9 SING N N 45 7GQ C14 H14 SING N N 46 7GQ C13 H12 SING N N 47 7GQ C13 H13 SING N N 48 7GQ C12 H10 SING N N 49 7GQ C12 H11 SING N N 50 7GQ C10 H8 SING N N 51 7GQ N3 H7 SING N N 52 7GQ C5 H5 SING N N 53 7GQ C4 H4 SING N N 54 7GQ C8 H6 SING N N 55 7GQ C2 H3 SING N N 56 7GQ C H1 SING N N 57 7GQ C H SING N N 58 7GQ C H2 SING N N 59 # 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 7GQ SMILES ACDLabs 12.01 "Clc2c1c(N)noc1c(nc2)N3CC4C(C3CC4)NC(c5ccc(cc5Cl)n6nc(nc6)C)=O" 7GQ InChI InChI 1.03 "InChI=1S/C22H20Cl2N8O2/c1-10-27-9-32(29-10)12-3-4-13(14(23)6-12)22(33)28-18-11-2-5-16(18)31(8-11)21-19-17(15(24)7-26-21)20(25)30-34-19/h3-4,6-7,9,11,16,18H,2,5,8H2,1H3,(H2,25,30)(H,28,33)/t11-,16-,18+/m0/s1" 7GQ InChIKey InChI 1.03 KWAYYBDVPSPGPN-SDDDUWNISA-N 7GQ SMILES_CANONICAL CACTVS 3.385 "Cc1ncn(n1)c2ccc(C(=O)N[C@@H]3[C@H]4CC[C@@H]3N(C4)c5ncc(Cl)c6c(N)noc56)c(Cl)c2" 7GQ SMILES CACTVS 3.385 "Cc1ncn(n1)c2ccc(C(=O)N[CH]3[CH]4CC[CH]3N(C4)c5ncc(Cl)c6c(N)noc56)c(Cl)c2" 7GQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncn(n1)c2ccc(c(c2)Cl)C(=O)N[C@@H]3[C@H]4CC[C@@H]3N(C4)c5c6c(c(cn5)Cl)c(no6)N" 7GQ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ncn(n1)c2ccc(c(c2)Cl)C(=O)NC3C4CCC3N(C4)c5c6c(c(cn5)Cl)c(no6)N" # 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 7GQ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide" 7GQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S},4~{S},7~{R})-2-(3-azanyl-4-chloranyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloranyl-4-(3-methyl-1,2,4-triazol-1-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7GQ "Create component" 2016-10-21 RCSB 7GQ "Initial release" 2017-04-26 RCSB #