data_NTQ # _chem_comp.id NTQ _chem_comp.name "(1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 F2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-13 _chem_comp.pdbx_modified_date 2020-06-05 _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 350.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTQ _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 6TPF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 NTQ C1 C1 C 0 1 N N N 17.285 2.374 1.615 -2.909 -2.952 -0.347 C1 NTQ 1 NTQ C2 C2 C 0 1 Y N N 16.205 1.614 0.891 -4.008 -1.926 -0.251 C2 NTQ 2 NTQ C5 C3 C 0 1 Y N N 14.393 0.813 -0.230 -5.186 0.023 -0.099 C5 NTQ 3 NTQ C6 C4 C 0 1 Y N N 15.001 2.046 0.328 -3.842 -0.559 -0.178 C6 NTQ 4 NTQ C7 C5 C 0 1 N N N 14.221 3.315 0.172 -2.690 0.342 -0.165 C7 NTQ 5 NTQ C8 C6 C 0 1 N N N 13.006 3.249 -0.469 -2.914 1.676 -0.080 C8 NTQ 6 NTQ C12 C7 C 0 1 N N N 14.764 4.641 0.691 -1.286 -0.201 -0.243 C12 NTQ 7 NTQ C15 C8 C 0 1 N N N 14.742 7.479 1.517 1.503 -0.197 0.653 C15 NTQ 8 NTQ C16 C9 C 0 1 N N N 14.772 6.329 2.540 0.542 -1.323 1.039 C16 NTQ 9 NTQ C17 C10 C 0 1 N N N 14.083 5.083 1.992 -0.883 -0.772 1.118 C17 NTQ 10 NTQ C19 C11 C 0 1 N N N 15.492 9.856 1.550 3.920 0.099 0.755 C19 NTQ 11 NTQ O20 O1 O 0 1 N N N 14.686 10.185 0.694 3.737 1.277 0.978 O20 NTQ 12 NTQ C21 C12 C 0 1 N N S 16.455 10.860 2.118 5.323 -0.444 0.676 C21 NTQ 13 NTQ C23 C13 C 0 1 N N N 16.366 12.352 1.778 6.475 0.542 0.886 C23 NTQ 14 NTQ N3 N1 N 0 1 Y N N 16.305 0.299 0.696 -5.326 -2.176 -0.226 N3 NTQ 15 NTQ N4 N2 N 0 1 Y N N 15.210 -0.175 0.002 -6.034 -0.972 -0.131 N4 NTQ 16 NTQ C9 C14 C 0 1 N N N 12.490 2.030 -0.978 -4.223 2.190 -0.006 C9 NTQ 17 NTQ O10 O2 O 0 1 N N N 11.412 2.045 -1.548 -4.375 3.397 0.069 O10 NTQ 18 NTQ N11 N3 N 0 1 N N N 13.159 0.862 -0.865 -5.311 1.401 -0.015 N11 NTQ 19 NTQ C13 C15 C 0 1 N N N 14.676 5.771 -0.355 -0.325 0.924 -0.629 C13 NTQ 20 NTQ C14 C16 C 0 1 N N N 15.351 7.020 0.210 1.100 0.373 -0.709 C14 NTQ 21 NTQ N18 N4 N 0 1 N N N 15.591 8.580 2.005 2.868 -0.725 0.576 N18 NTQ 22 NTQ C22 C17 C 0 1 N N N 17.419 11.479 1.102 6.183 -0.010 -0.512 C22 NTQ 23 NTQ F24 F1 F 0 1 N N N 18.767 11.635 1.435 7.080 -0.946 -1.037 F24 NTQ 24 NTQ F25 F2 F 0 1 N N N 17.204 11.135 -0.201 5.607 0.861 -1.443 F25 NTQ 25 NTQ H1 H1 H 0 1 N N N 17.065 2.388 2.693 -2.542 -3.187 0.652 H1 NTQ 26 NTQ H2 H2 H 0 1 N N N 18.255 1.883 1.446 -3.297 -3.858 -0.813 H2 NTQ 27 NTQ H3 H3 H 0 1 N N N 17.325 3.406 1.235 -2.092 -2.555 -0.950 H3 NTQ 28 NTQ H4 H4 H 0 1 N N N 12.427 4.153 -0.588 -2.075 2.356 -0.069 H4 NTQ 29 NTQ H5 H5 H 0 1 N N N 15.830 4.492 0.917 -1.243 -0.990 -0.995 H5 NTQ 30 NTQ H6 H6 H 0 1 N N N 13.707 7.818 1.361 1.460 0.592 1.404 H6 NTQ 31 NTQ H7 H7 H 0 1 N N N 15.819 6.086 2.775 0.585 -2.111 0.287 H7 NTQ 32 NTQ H8 H8 H 0 1 N N N 14.255 6.651 3.456 0.829 -1.729 2.009 H8 NTQ 33 NTQ H9 H9 H 0 1 N N N 13.025 5.309 1.792 -0.927 0.017 1.870 H9 NTQ 34 NTQ H10 H10 H 0 1 N N N 14.151 4.273 2.733 -1.568 -1.574 1.393 H10 NTQ 35 NTQ H11 H11 H 0 1 N N N 16.886 10.619 3.101 5.456 -1.459 1.049 H11 NTQ 36 NTQ H12 H12 H 0 1 N N N 16.670 13.104 2.521 6.217 1.583 1.080 H12 NTQ 37 NTQ H13 H13 H 0 1 N N N 15.513 12.734 1.197 7.365 0.175 1.396 H13 NTQ 38 NTQ H14 H14 H 0 1 N N N 17.068 -0.266 1.009 -5.728 -3.058 -0.269 H14 NTQ 39 NTQ H15 H15 H 0 1 N N N 12.762 0.025 -1.242 -6.193 1.800 0.039 H15 NTQ 40 NTQ H16 H16 H 0 1 N N N 13.621 5.989 -0.576 -0.612 1.331 -1.599 H16 NTQ 41 NTQ H17 H17 H 0 1 N N N 15.187 5.460 -1.278 -0.368 1.713 0.122 H17 NTQ 42 NTQ H18 H18 H 0 1 N N N 16.415 6.798 0.378 1.785 1.176 -0.984 H18 NTQ 43 NTQ H19 H19 H 0 1 N N N 15.257 7.833 -0.525 1.143 -0.415 -1.460 H19 NTQ 44 NTQ H20 H20 H 0 1 N N N 16.274 8.378 2.706 3.014 -1.666 0.398 H20 NTQ 45 # # 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 NTQ O10 C9 DOUB N N 1 NTQ C9 N11 SING N N 2 NTQ C9 C8 SING N N 3 NTQ N11 C5 SING N N 4 NTQ C8 C7 DOUB N N 5 NTQ C13 C14 SING N N 6 NTQ C13 C12 SING N N 7 NTQ C5 N4 DOUB Y N 8 NTQ C5 C6 SING Y N 9 NTQ F25 C22 SING N N 10 NTQ N4 N3 SING Y N 11 NTQ C7 C6 SING N N 12 NTQ C7 C12 SING N N 13 NTQ C14 C15 SING N N 14 NTQ C6 C2 DOUB Y N 15 NTQ C12 C17 SING N N 16 NTQ O20 C19 DOUB N N 17 NTQ N3 C2 SING Y N 18 NTQ C2 C1 SING N N 19 NTQ C22 F24 SING N N 20 NTQ C22 C23 SING N N 21 NTQ C22 C21 SING N N 22 NTQ C15 N18 SING N N 23 NTQ C15 C16 SING N N 24 NTQ C19 N18 SING N N 25 NTQ C19 C21 SING N N 26 NTQ C23 C21 SING N N 27 NTQ C17 C16 SING N N 28 NTQ C1 H1 SING N N 29 NTQ C1 H2 SING N N 30 NTQ C1 H3 SING N N 31 NTQ C8 H4 SING N N 32 NTQ C12 H5 SING N N 33 NTQ C15 H6 SING N N 34 NTQ C16 H7 SING N N 35 NTQ C16 H8 SING N N 36 NTQ C17 H9 SING N N 37 NTQ C17 H10 SING N N 38 NTQ C21 H11 SING N N 39 NTQ C23 H12 SING N N 40 NTQ C23 H13 SING N N 41 NTQ N3 H14 SING N N 42 NTQ N11 H15 SING N N 43 NTQ C13 H16 SING N N 44 NTQ C13 H17 SING N N 45 NTQ C14 H18 SING N N 46 NTQ C14 H19 SING N N 47 NTQ N18 H20 SING N N 48 # # 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 NTQ InChI InChI 1.03 "InChI=1S/C17H20F2N4O2/c1-8-14-11(6-13(24)21-15(14)23-22-8)9-2-4-10(5-3-9)20-16(25)12-7-17(12,18)19/h6,9-10,12H,2-5,7H2,1H3,(H,20,25)(H2,21,22,23,24)/t9-,10-,12-/m0/s1" NTQ InChIKey InChI 1.03 OWAGRTBSGRSEOG-NHCYSSNCSA-N NTQ SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]nc2NC(=O)C=C([C@@H]3CC[C@H](CC3)NC(=O)[C@@H]4CC4(F)F)c12" NTQ SMILES CACTVS 3.385 "Cc1[nH]nc2NC(=O)C=C([CH]3CC[CH](CC3)NC(=O)[CH]4CC4(F)F)c12" NTQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(n[nH]1)NC(=O)C=C2C3CCC(CC3)NC(=O)[C@@H]4CC4(F)F" NTQ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2c(n[nH]1)NC(=O)C=C2C3CCC(CC3)NC(=O)C4CC4(F)F" # _pdbx_chem_comp_identifier.comp_id NTQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-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 NTQ "Create component" 2019-12-13 PDBE NTQ "Initial release" 2020-06-10 RCSB ##