data_IV7 # _chem_comp.id IV7 _chem_comp.name "(10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,4-(metheno)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 F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-17 _chem_comp.pdbx_modified_date 2014-09-05 _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 395.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IV7 _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 4CMU _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 IV7 C12 C12 C 0 1 Y N N 34.554 46.948 8.790 -3.486 -2.152 0.360 C12 IV7 1 IV7 C13 C13 C 0 1 Y N N 35.013 46.766 10.115 -4.718 -1.732 0.369 C13 IV7 2 IV7 C6 C6 C 0 1 Y N N 30.002 45.664 8.486 0.859 1.063 0.393 C6 IV7 3 IV7 C15 C15 C 0 1 Y N N 33.724 44.673 10.292 -3.974 0.427 -0.307 C15 IV7 4 IV7 C4 C4 C 0 1 Y N N 27.903 46.236 9.398 2.773 2.380 0.418 C4 IV7 5 IV7 C5 C5 C 0 1 Y N N 28.953 46.596 8.528 2.231 1.089 0.290 C5 IV7 6 IV7 C23 C23 C 0 1 Y N N 28.985 47.855 7.717 3.058 -0.097 0.162 C23 IV7 7 IV7 C11 C11 C 0 1 Y N N 33.669 45.992 8.201 -2.337 -1.223 0.088 C11 IV7 8 IV7 C10 C10 C 0 1 Y N N 33.231 44.816 8.948 -2.707 0.105 -0.303 C10 IV7 9 IV7 C1 C1 C 0 1 Y N N 30.047 44.461 9.231 0.093 2.179 0.434 C1 IV7 10 IV7 C14 C14 C 0 1 Y N N 34.597 45.637 10.851 -5.045 -0.446 -0.067 C14 IV7 11 IV7 C22 C22 C 0 1 Y N N 30.162 48.552 7.281 2.505 -1.407 0.277 C22 IV7 12 IV7 C24 C24 C 0 1 Y N N 27.901 48.656 7.188 4.360 -0.208 -0.286 C24 IV7 13 IV7 C2 C2 C 0 1 Y N N 28.938 44.198 10.072 0.647 3.359 0.438 C2 IV7 14 IV7 C17 C17 C 0 1 N N N 33.234 46.265 6.797 -1.094 -1.758 0.313 C17 IV7 15 IV7 C29 C29 C 0 1 N N N 31.674 48.307 7.456 1.209 -1.814 0.819 C29 IV7 16 IV7 C9 C9 C 0 1 N N R 32.271 43.740 8.374 -1.635 1.003 -0.690 C9 IV7 17 IV7 C28 C28 C 0 1 N N N 26.425 48.477 7.287 5.306 0.929 -0.720 C28 IV7 18 IV7 C18 C18 C 0 1 N N N 32.956 42.367 8.276 -2.107 1.787 -1.915 C18 IV7 19 IV7 C27 C27 C 0 1 N N N 30.430 50.697 5.907 3.519 -3.643 -0.002 C27 IV7 20 IV7 C21 C21 C 0 1 N N N 31.977 47.484 5.049 0.436 -1.858 -1.641 C21 IV7 21 IV7 N3 N3 N 0 1 Y N N 27.879 45.078 10.151 2.022 3.448 0.475 N3 IV7 22 IV7 N25 N25 N 0 1 Y N N 28.342 49.719 6.510 4.722 -1.491 -0.404 N25 IV7 23 IV7 N26 N26 N 0 1 Y N N 29.678 49.648 6.571 3.602 -2.191 -0.029 N26 IV7 24 IV7 N20 N20 N 0 1 N N N 32.313 47.335 6.478 0.157 -1.804 -0.243 N20 IV7 25 IV7 N8 N8 N 0 1 N N N 28.903 43.024 10.850 -0.112 4.531 0.496 N8 IV7 26 IV7 O19 O19 O 0 1 N N N 33.734 45.497 5.967 -1.067 -2.448 1.364 O19 IV7 27 IV7 O7 O7 O 0 1 N N N 31.084 43.536 9.205 -1.260 1.945 0.343 O7 IV7 28 IV7 F16 F16 F 0 1 N N N 35.033 45.476 12.103 -6.371 0.034 -0.093 F16 IV7 29 IV7 H12 H12 H 0 1 N N N 34.872 47.810 8.222 -3.260 -3.081 0.704 H12 IV7 30 IV7 H13 H13 H 0 1 N N N 35.680 47.489 10.562 -5.563 -2.388 0.537 H13 IV7 31 IV7 H6 H6 H 0 1 N N N 30.837 45.881 7.837 0.353 0.002 0.396 H6 IV7 32 IV7 H15 H15 H 0 1 N N N 33.424 43.819 10.882 -4.253 1.458 -0.573 H15 IV7 33 IV7 H4 H4 H 0 1 N N N 27.063 46.910 9.481 3.855 2.514 0.451 H4 IV7 34 IV7 H9 H9 H 0 1 N N N 31.964 44.051 7.365 -0.711 0.448 -1.029 H9 IV7 35 IV7 H291 H291 H 0 0 N N N 32.186 49.275 7.350 1.272 -2.788 1.152 H291 IV7 36 IV7 H292 H292 H 0 0 N N N 31.836 47.916 8.472 0.968 -1.203 1.626 H292 IV7 37 IV7 H281 H281 H 0 0 N N N 25.919 49.296 6.755 5.869 1.283 0.144 H281 IV7 38 IV7 H282 H282 H 0 0 N N N 26.141 47.516 6.834 5.997 0.558 -1.477 H282 IV7 39 IV7 H283 H283 H 0 0 N N N 26.125 48.486 8.345 4.721 1.751 -1.134 H283 IV7 40 IV7 H81N H81N H 0 0 N N N 28.056 43.001 11.382 -1.080 4.480 0.535 H81N IV7 41 IV7 H82N H82N H 0 0 N N N 28.941 42.225 10.250 0.328 5.395 0.498 H82N IV7 42 IV7 H181 H181 H 0 0 N N N 32.248 41.632 7.866 -3.003 2.352 -1.661 H181 IV7 43 IV7 H182 H182 H 0 0 N N N 33.832 42.441 7.614 -1.321 2.473 -2.231 H182 IV7 44 IV7 H183 H183 H 0 0 N N N 33.279 42.046 9.277 -2.332 1.093 -2.725 H183 IV7 45 IV7 H271 H271 H 0 0 N N N 29.733 51.410 5.442 3.220 -4.009 -0.984 H271 IV7 46 IV7 H272 H272 H 0 0 N N N 31.055 51.223 6.644 4.492 -4.058 0.259 H272 IV7 47 IV7 H273 H273 H 0 0 N N N 31.072 50.253 5.132 2.782 -3.951 0.740 H273 IV7 48 IV7 H211 H211 H 0 0 N N N 31.275 48.321 4.922 -0.500 -1.857 -2.199 H211 IV7 49 IV7 H212 H212 H 0 0 N N N 32.894 47.685 4.476 1.030 -0.990 -1.926 H212 IV7 50 IV7 H213 H213 H 0 0 N N N 31.512 46.557 4.683 0.992 -2.768 -1.866 H213 IV7 51 # 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 IV7 C12 C13 SING Y N 1 IV7 C12 C11 DOUB Y N 2 IV7 C13 C14 DOUB Y N 3 IV7 C6 C5 SING Y N 4 IV7 C6 C1 DOUB Y N 5 IV7 C15 C10 DOUB Y N 6 IV7 C15 C14 SING Y N 7 IV7 C4 C5 DOUB Y N 8 IV7 C4 N3 SING Y N 9 IV7 C5 C23 SING N N 10 IV7 C23 C22 DOUB Y N 11 IV7 C23 C24 SING Y N 12 IV7 C11 C10 SING Y N 13 IV7 C11 C17 SING N N 14 IV7 C10 C9 SING N N 15 IV7 C1 C2 SING Y N 16 IV7 C1 O7 SING N N 17 IV7 C14 F16 SING N N 18 IV7 C22 C29 SING N N 19 IV7 C22 N26 SING Y N 20 IV7 C24 C28 SING N N 21 IV7 C24 N25 DOUB Y N 22 IV7 C2 N3 DOUB Y N 23 IV7 C2 N8 SING N N 24 IV7 C17 N20 SING N N 25 IV7 C17 O19 DOUB N N 26 IV7 C29 N20 SING N N 27 IV7 C9 C18 SING N N 28 IV7 C9 O7 SING N N 29 IV7 C27 N26 SING N N 30 IV7 C21 N20 SING N N 31 IV7 N25 N26 SING Y N 32 IV7 C12 H12 SING N N 33 IV7 C13 H13 SING N N 34 IV7 C6 H6 SING N N 35 IV7 C15 H15 SING N N 36 IV7 C4 H4 SING N N 37 IV7 C9 H9 SING N N 38 IV7 C29 H291 SING N N 39 IV7 C29 H292 SING N N 40 IV7 C28 H281 SING N N 41 IV7 C28 H282 SING N N 42 IV7 C28 H283 SING N N 43 IV7 N8 H81N SING N N 44 IV7 N8 H82N SING N N 45 IV7 C18 H181 SING N N 46 IV7 C18 H182 SING N N 47 IV7 C18 H183 SING N N 48 IV7 C27 H271 SING N N 49 IV7 C27 H272 SING N N 50 IV7 C27 H273 SING N N 51 IV7 C21 H211 SING N N 52 IV7 C21 H212 SING N N 53 IV7 C21 H213 SING N N 54 # 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 IV7 SMILES ACDLabs 12.01 "Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC(c2c3)C)c(nc4)N)C)C)C" IV7 InChI InChI 1.03 "InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1" IV7 InChIKey InChI 1.03 ASQDMAQHZGURLM-GFCCVEGCSA-N IV7 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14" IV7 SMILES CACTVS 3.385 "C[CH]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14" IV7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3[C@H](Oc4cc2cnc4N)C)F)C" IV7 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3C(Oc4cc2cnc4N)C)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 IV7 "SYSTEMATIC NAME" ACDLabs 12.01 "(10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-4,8-(metheno)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 IV7 "Create component" 2014-01-17 EBI IV7 "Initial release" 2014-05-28 RCSB IV7 "Modify descriptor" 2014-09-05 RCSB #