data_NTW # _chem_comp.id NTW _chem_comp.name "2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 N4 O" _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 270.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTW _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 6TPE _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 NTW C2 C1 C 0 1 N N N 14.137 9.603 3.003 -5.608 -0.298 -0.011 C2 NTW 1 NTW C3 C2 C 0 1 N N N 15.059 8.736 2.401 -4.670 0.805 0.255 C3 NTW 2 NTW C4 C3 C 0 1 N N N 14.407 7.505 1.760 -3.257 0.243 0.428 C4 NTW 3 NTW C6 C4 C 0 1 N N N 15.304 6.964 0.645 -2.790 -0.376 -0.891 C6 NTW 4 NTW C7 C5 C 0 1 N N N 14.649 5.751 -0.024 -1.377 -0.938 -0.719 C7 NTW 5 NTW C8 C6 C 0 1 N N N 14.538 4.642 1.028 -0.425 0.191 -0.319 C8 NTW 6 NTW C11 C7 C 0 1 N N N 14.219 6.407 2.810 -2.305 1.372 0.827 C11 NTW 7 NTW C12 C8 C 0 1 N N N 14.042 3.344 0.407 0.967 -0.363 -0.149 C12 NTW 8 NTW C18 C9 C 0 1 Y N N 14.198 0.895 -0.236 3.365 -0.030 0.036 C18 NTW 9 NTW C23 C10 C 0 1 N N N 17.215 2.332 1.531 1.109 2.899 -0.412 C23 NTW 10 NTW C24 C11 C 0 1 Y N N 14.833 2.082 0.394 2.084 0.503 -0.123 C24 NTW 11 NTW N1 N1 N 0 1 N N N 13.320 10.269 3.435 -6.331 -1.149 -0.217 N1 NTW 12 NTW C10 C12 C 0 1 N N N 13.629 5.149 2.165 -0.892 0.810 1.000 C10 NTW 13 NTW C13 C13 C 0 1 N N N 12.799 3.324 -0.168 1.163 -1.701 -0.013 C13 NTW 14 NTW C14 C14 C 0 1 N N N 12.258 2.161 -0.758 2.466 -2.207 0.146 C14 NTW 15 NTW O15 O1 O 0 1 N N N 11.144 2.228 -1.248 2.634 -3.409 0.267 O15 NTW 16 NTW N16 N2 N 0 1 N N N 12.925 0.990 -0.786 3.530 -1.382 0.165 N16 NTW 17 NTW N19 N3 N 0 1 Y N N 15.035 -0.101 -0.147 4.228 1.010 0.026 N19 NTW 18 NTW N20 N4 N 0 1 Y N N 16.191 0.335 0.493 3.496 2.192 -0.139 N20 NTW 19 NTW C22 C15 C 0 1 Y N N 16.085 1.630 0.819 2.228 1.906 -0.228 C22 NTW 20 NTW H1 H1 H 0 1 N N N 15.769 8.395 3.168 -4.683 1.503 -0.582 H1 NTW 21 NTW H2 H2 H 0 1 N N N 15.601 9.290 1.620 -4.968 1.324 1.166 H2 NTW 22 NTW H3 H3 H 0 1 N N N 13.429 7.784 1.342 -3.263 -0.520 1.206 H3 NTW 23 NTW H4 H4 H 0 1 N N N 16.272 6.664 1.072 -3.468 -1.180 -1.176 H4 NTW 24 NTW H5 H5 H 0 1 N N N 15.463 7.751 -0.107 -2.785 0.387 -1.669 H5 NTW 25 NTW H6 H6 H 0 1 N N N 13.648 6.021 -0.391 -1.383 -1.701 0.060 H6 NTW 26 NTW H7 H7 H 0 1 N N N 15.268 5.408 -0.866 -1.044 -1.379 -1.658 H7 NTW 27 NTW H8 H8 H 0 1 N N N 15.540 4.464 1.446 -0.419 0.954 -1.097 H8 NTW 28 NTW H9 H9 H 0 1 N N N 15.194 6.162 3.257 -2.299 2.135 0.049 H9 NTW 29 NTW H10 H10 H 0 1 N N N 13.536 6.767 3.593 -2.638 1.813 1.766 H10 NTW 30 NTW H11 H11 H 0 1 N N N 18.040 1.624 1.698 0.677 3.143 0.558 H11 NTW 31 NTW H12 H12 H 0 1 N N N 17.571 3.171 0.915 1.500 3.806 -0.874 H12 NTW 32 NTW H13 H13 H 0 1 N N N 16.858 2.714 2.499 0.341 2.466 -1.053 H13 NTW 33 NTW H14 H14 H 0 1 N N N 12.636 5.385 1.755 -0.897 0.047 1.778 H14 NTW 34 NTW H15 H15 H 0 1 N N N 13.533 4.363 2.928 -0.213 1.614 1.284 H15 NTW 35 NTW H16 H16 H 0 1 N N N 12.212 4.230 -0.170 0.320 -2.375 -0.026 H16 NTW 36 NTW H17 H17 H 0 1 N N N 12.502 0.186 -1.204 4.421 -1.749 0.276 H17 NTW 37 NTW H18 H18 H 0 1 N N N 14.872 -1.028 -0.484 5.191 0.947 0.118 H18 NTW 38 # # 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 NTW O15 C14 DOUB N N 1 NTW N16 C14 SING N N 2 NTW N16 C18 SING N N 3 NTW C14 C13 SING N N 4 NTW C18 N19 SING Y N 5 NTW C18 C24 DOUB Y N 6 NTW C13 C12 DOUB N N 7 NTW N19 N20 SING Y N 8 NTW C7 C6 SING N N 9 NTW C7 C8 SING N N 10 NTW C24 C12 SING N N 11 NTW C24 C22 SING Y N 12 NTW C12 C8 SING N N 13 NTW N20 C22 DOUB Y N 14 NTW C6 C4 SING N N 15 NTW C22 C23 SING N N 16 NTW C8 C10 SING N N 17 NTW C4 C3 SING N N 18 NTW C4 C11 SING N N 19 NTW C10 C11 SING N N 20 NTW C3 C2 SING N N 21 NTW C2 N1 TRIP N N 22 NTW C3 H1 SING N N 23 NTW C3 H2 SING N N 24 NTW C4 H3 SING N N 25 NTW C6 H4 SING N N 26 NTW C6 H5 SING N N 27 NTW C7 H6 SING N N 28 NTW C7 H7 SING N N 29 NTW C8 H8 SING N N 30 NTW C11 H9 SING N N 31 NTW C11 H10 SING N N 32 NTW C23 H11 SING N N 33 NTW C23 H12 SING N N 34 NTW C23 H13 SING N N 35 NTW C10 H14 SING N N 36 NTW C10 H15 SING N N 37 NTW C13 H16 SING N N 38 NTW N16 H17 SING N N 39 NTW N19 H18 SING N N 40 # # 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 NTW InChI InChI 1.03 "InChI=1S/C15H18N4O/c1-9-14-12(8-13(20)17-15(14)19-18-9)11-4-2-10(3-5-11)6-7-16/h8,10-11H,2-6H2,1H3,(H2,17,18,19,20)/t10-,11-" NTW InChIKey InChI 1.03 ZPCWQNHNXIMUEY-XYPYZODXSA-N NTW SMILES_CANONICAL CACTVS 3.385 "Cc1n[nH]c2NC(=O)C=C([C@H]3CC[C@@H](CC3)CC#N)c12" NTW SMILES CACTVS 3.385 "Cc1n[nH]c2NC(=O)C=C([CH]3CC[CH](CC3)CC#N)c12" NTW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c([nH]n1)NC(=O)C=C2C3CCC(CC3)CC#N" NTW SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c2c([nH]n1)NC(=O)C=C2C3CCC(CC3)CC#N" # _pdbx_chem_comp_identifier.comp_id NTW _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 "2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NTW "Create component" 2019-12-13 PDBE NTW "Initial release" 2020-06-10 RCSB ##