data_0XF # _chem_comp.id 0XF _chem_comp.name "6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-24 _chem_comp.pdbx_modified_date 2013-08-09 _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 355.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0XF _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 4GFG _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 0XF N3 N3 N 0 1 Y N N 4.571 2.347 13.766 1.584 2.000 -0.923 N3 0XE 1 0XF C5 C5 C 0 1 Y N N 4.440 0.347 15.085 -0.563 2.088 -0.147 C5 0XE 2 0XF C6 C6 C 0 1 Y N N 3.062 0.203 14.788 -0.411 0.849 0.506 C6 0XE 3 0XF C8 C8 C 0 1 Y N N 2.504 1.197 13.958 0.821 0.206 0.401 C8 0XE 4 0XF C13 C13 C 0 1 N N N -3.155 -2.603 14.686 -5.583 -2.524 -1.344 C13 0XE 5 0XF C15 C15 C 0 1 Y N N 0.503 -2.422 15.858 -2.367 -0.629 -0.797 C15 0XE 6 0XF C20 C20 C 0 1 N N N -1.208 5.041 11.835 6.137 -0.717 0.896 C20 0XE 7 0XF C21 C21 C 0 1 N N N -0.323 4.553 10.669 5.022 0.012 1.649 C21 0XE 8 0XF C22 C22 C 0 1 N N N 1.153 4.389 11.061 3.749 -0.837 1.620 C22 0XE 9 0XF C24 C24 C 0 1 N N S 0.473 4.023 13.522 4.436 -1.794 -0.583 C24 0XE 10 0XF C26 C26 C 0 1 N N N -1.017 4.210 13.121 5.709 -0.945 -0.554 C26 0XE 11 0XF C1 C1 C 0 1 Y N N 3.242 2.267 13.442 1.820 0.827 -0.340 C1 0XE 12 0XF N2 N2 N 0 1 N N N 2.698 3.251 12.631 3.061 0.225 -0.472 N2 0XE 13 0XF N4 N4 N 0 1 Y N N 5.187 1.386 14.590 0.453 2.599 -0.832 N4 0XE 14 0XF N7 N7 N 0 1 N N N 2.298 -0.872 15.322 -1.453 0.287 1.230 N7 0XE 15 0XF C9 C9 C 0 1 N N N 5.161 -0.620 15.960 -1.845 2.814 -0.071 C9 0XE 16 0XF O10 O10 O 0 1 N N N 4.554 -1.492 16.579 -2.790 2.320 0.514 O10 0XE 17 0XF N11 N11 N 0 1 N N N 6.514 -0.475 16.051 -1.970 4.024 -0.650 N11 0XE 18 0XF C12 C12 C 0 1 Y N N -1.737 -2.138 14.837 -4.459 -1.764 -0.688 C12 0XE 19 0XF C14 C14 C 0 1 Y N N -0.845 -2.840 15.695 -3.378 -1.323 -1.439 C14 0XE 20 0XF C16 C16 C 0 1 Y N N 0.954 -1.286 15.152 -2.465 -0.404 0.572 C16 0XE 21 0XF N17 N17 N 0 1 Y N N 0.099 -0.604 14.321 -3.512 -0.841 1.253 N17 0XE 22 0XF C18 C18 C 0 1 Y N N -1.212 -1.005 14.159 -4.493 -1.501 0.667 C18 0XE 23 0XF C19 C19 C 0 1 N N N -2.032 -0.156 13.211 -5.664 -1.977 1.488 C19 0XE 24 0XF C23 C23 C 0 1 N N R 1.285 3.454 12.278 3.321 -1.066 0.169 C23 0XE 25 0XF N25 N25 N 0 1 N N N 1.021 5.294 14.059 4.025 -2.014 -1.976 N25 0XE 26 0XF H1 H1 H 0 1 N N N 1.455 1.129 13.709 0.994 -0.746 0.881 H1 0XE 27 0XF H2 H2 H 0 1 N N N -3.219 -3.323 13.857 -5.364 -3.591 -1.318 H2 0XE 28 0XF H3 H3 H 0 1 N N N -3.483 -3.087 15.618 -6.513 -2.330 -0.810 H3 0XE 29 0XF H4 H4 H 0 1 N N N -3.803 -1.740 14.473 -5.684 -2.199 -2.380 H4 0XE 30 0XF H5 H5 H 0 1 N N N 1.171 -2.964 16.511 -1.512 -0.272 -1.351 H5 0XE 31 0XF H6 H6 H 0 1 N N N -0.955 6.089 12.053 7.044 -0.112 0.917 H6 0XE 32 0XF H7 H7 H 0 1 N N N -2.262 4.975 11.527 6.331 -1.677 1.374 H7 0XE 33 0XF H8 H8 H 0 1 N N N -0.389 5.284 9.850 5.327 0.174 2.682 H8 0XE 34 0XF H9 H9 H 0 1 N N N -0.704 3.580 10.324 4.828 0.972 1.171 H9 0XE 35 0XF H10 H10 H 0 1 N N N 1.708 3.961 10.213 3.942 -1.798 2.098 H10 0XE 36 0XF H11 H11 H 0 1 N N N 1.572 5.374 11.314 2.954 -0.318 2.156 H11 0XE 37 0XF H12 H12 H 0 1 N N N 0.513 3.261 14.315 4.629 -2.755 -0.105 H12 0XE 38 0XF H13 H13 H 0 1 N N N -1.538 4.719 13.945 5.516 0.015 -1.032 H13 0XE 39 0XF H14 H14 H 0 1 N N N -1.463 3.217 12.963 6.504 -1.464 -1.090 H14 0XE 40 0XF H15 H15 H 0 1 N N N 3.165 3.143 11.753 3.758 0.659 -0.989 H15 0XE 41 0XF H16 H16 H 0 1 N N N 2.817 -1.456 15.946 -1.476 0.377 2.196 H16 0XE 42 0XF H17 H17 H 0 1 N N N 7.045 -1.089 16.635 -1.216 4.419 -1.117 H17 0XE 43 0XF H18 H18 H 0 1 N N N 6.976 0.245 15.533 -2.813 4.502 -0.600 H18 0XE 44 0XF H19 H19 H 0 1 N N N -1.199 -3.707 16.233 -3.327 -1.516 -2.500 H19 0XE 45 0XF H20 H20 H 0 1 N N N -1.407 0.656 12.811 -6.433 -1.206 1.506 H20 0XE 46 0XF H21 H21 H 0 1 N N N -2.397 -0.780 12.382 -6.071 -2.887 1.047 H21 0XE 47 0XF H22 H22 H 0 1 N N N -2.889 0.274 13.751 -5.333 -2.184 2.506 H22 0XE 48 0XF H23 H23 H 0 1 N N N 0.841 2.483 12.011 2.414 -1.671 0.149 H23 0XE 49 0XF H24 H24 H 0 1 N N N 0.467 5.595 14.835 4.746 -2.494 -2.494 H24 0XE 50 0XF H25 H25 H 0 1 N N N 1.964 5.150 14.359 3.152 -2.517 -2.020 H25 0XE 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 0XF C21 C22 SING N N 1 0XF C21 C20 SING N N 2 0XF C22 C23 SING N N 3 0XF C20 C26 SING N N 4 0XF C23 N2 SING N N 5 0XF C23 C24 SING N N 6 0XF N2 C1 SING N N 7 0XF C26 C24 SING N N 8 0XF C19 C18 SING N N 9 0XF C1 N3 DOUB Y N 10 0XF C1 C8 SING Y N 11 0XF C24 N25 SING N N 12 0XF N3 N4 SING Y N 13 0XF C8 C6 DOUB Y N 14 0XF C18 N17 DOUB Y N 15 0XF C18 C12 SING Y N 16 0XF N17 C16 SING Y N 17 0XF N4 C5 DOUB Y N 18 0XF C13 C12 SING N N 19 0XF C6 C5 SING Y N 20 0XF C6 N7 SING N N 21 0XF C12 C14 DOUB Y N 22 0XF C5 C9 SING N N 23 0XF C16 N7 SING N N 24 0XF C16 C15 DOUB Y N 25 0XF C14 C15 SING Y N 26 0XF C9 N11 SING N N 27 0XF C9 O10 DOUB N N 28 0XF C8 H1 SING N N 29 0XF C13 H2 SING N N 30 0XF C13 H3 SING N N 31 0XF C13 H4 SING N N 32 0XF C15 H5 SING N N 33 0XF C20 H6 SING N N 34 0XF C20 H7 SING N N 35 0XF C21 H8 SING N N 36 0XF C21 H9 SING N N 37 0XF C22 H10 SING N N 38 0XF C22 H11 SING N N 39 0XF C24 H12 SING N N 40 0XF C26 H13 SING N N 41 0XF C26 H14 SING N N 42 0XF N2 H15 SING N N 43 0XF N7 H16 SING N N 44 0XF N11 H17 SING N N 45 0XF N11 H18 SING N N 46 0XF C14 H19 SING N N 47 0XF C19 H20 SING N N 48 0XF C19 H21 SING N N 49 0XF C19 H22 SING N N 50 0XF C23 H23 SING N N 51 0XF N25 H24 SING N N 52 0XF N25 H25 SING N N 53 # 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 0XF SMILES ACDLabs 12.01 "O=C(c2nnc(cc2Nc1nc(c(cc1)C)C)NC3CCCCC3N)N" 0XF InChI InChI 1.03 "InChI=1S/C18H25N7O/c1-10-7-8-15(21-11(10)2)23-14-9-16(24-25-17(14)18(20)26)22-13-6-4-3-5-12(13)19/h7-9,12-13H,3-6,19H2,1-2H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1" 0XF InChIKey InChI 1.03 XJZVCDVZCRLIKN-QWHCGFSZSA-N 0XF SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C" 0XF SMILES CACTVS 3.370 "Cc1ccc(Nc2cc(N[CH]3CCCC[CH]3N)nnc2C(N)=O)nc1C" 0XF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N)N[C@@H]3CCCC[C@@H]3N" 0XF SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N)NC3CCCCC3N" # 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 0XF "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide" 0XF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[(1R,2S)-2-azanylcyclohexyl]amino]-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-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 0XF "Create component" 2012-08-24 RCSB 0XF "Initial release" 2013-08-14 RCSB #