data_9J4 # _chem_comp.id 9J4 _chem_comp.name "4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H27 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-12 _chem_comp.pdbx_modified_date 2017-05-26 _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 377.483 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9J4 _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 5VO6 _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 9J4 C18 C1 C 0 1 N N N 3.706 -17.030 -5.042 3.237 -2.108 1.700 C18 9J4 1 9J4 C17 C2 C 0 1 N N S 2.899 -16.933 -6.355 3.200 -2.704 0.271 C17 9J4 2 9J4 C16 C3 C 0 1 N N N 2.186 -15.520 -6.245 1.908 -2.131 -0.345 C16 9J4 3 9J4 C15 C4 C 0 1 N N R 1.678 -15.717 -4.813 1.588 -0.839 0.426 C15 9J4 4 9J4 C19 C5 C 0 1 N N N 2.896 -16.205 -4.030 2.698 -0.672 1.485 C19 9J4 5 9J4 C20 C6 C 0 1 N N N 3.099 -14.291 -6.474 2.128 -1.817 -1.826 C20 9J4 6 9J4 C22 C7 C 0 1 N N N 1.018 -15.353 -7.230 0.762 -3.133 -0.186 C22 9J4 7 9J4 C23 C8 C 0 1 Y N N -4.122 -18.772 -2.253 -3.890 -1.644 -0.221 C23 9J4 8 9J4 C24 C9 C 0 1 Y N N -4.687 -20.036 -2.151 -5.032 -2.419 -0.220 C24 9J4 9 9J4 C11 C10 C 0 1 N N N 0.256 -11.804 -3.999 2.766 2.883 -0.211 C11 9J4 10 9J4 C27 C11 C 0 1 Y N N -2.497 -19.625 -3.798 -5.229 0.312 0.217 C27 9J4 11 9J4 C1 C12 C 0 1 Y N N -1.121 -15.357 -3.597 -0.623 1.229 -0.123 C1 9J4 12 9J4 N2 N1 N 0 1 Y N N -2.408 -14.970 -3.227 -1.415 2.331 0.128 N2 9J4 13 9J4 N3 N2 N 0 1 Y N N -2.872 -13.687 -3.086 -0.829 3.596 0.264 N3 9J4 14 9J4 C4 C13 C 0 1 Y N N -1.984 -12.787 -3.347 0.456 3.765 0.160 C4 9J4 15 9J4 C5 C14 C 0 1 Y N N -0.639 -12.981 -3.754 1.318 2.673 -0.096 C5 9J4 16 9J4 C6 C15 C 0 1 Y N N -0.179 -14.308 -3.883 0.777 1.390 -0.239 C6 9J4 17 9J4 C7 C16 C 0 1 Y N N -1.137 -16.754 -3.618 -1.443 0.119 -0.207 C7 9J4 18 9J4 C8 C17 C 0 1 Y N N -2.474 -17.175 -3.259 -2.758 0.567 -0.002 C8 9J4 19 9J4 C9 C18 C 0 1 Y N N -3.220 -16.044 -3.038 -2.702 1.932 0.196 C9 9J4 20 9J4 N10 N3 N 0 1 N N N 1.096 -14.550 -4.181 1.591 0.306 -0.489 N10 9J4 21 9J4 N12 N4 N 0 1 N N N -0.151 -10.611 -3.577 3.292 4.100 0.036 N12 9J4 22 9J4 O13 O1 O 0 1 N N N 1.350 -11.928 -4.575 3.492 1.959 -0.528 O13 9J4 23 9J4 C14 C19 C 0 1 Y N N -3.018 -18.548 -3.081 -3.983 -0.271 -0.002 C14 9J4 24 9J4 N21 N5 N 0 1 N N N 3.856 -17.027 -7.479 4.374 -2.269 -0.498 N21 9J4 25 9J4 C25 C20 C 0 1 Y N N -4.165 -21.094 -2.873 -6.268 -1.834 -0.007 C25 9J4 26 9J4 C26 C21 C 0 1 Y N N -3.075 -20.888 -3.699 -6.366 -0.471 0.206 C26 9J4 27 9J4 C28 C22 C 0 1 N N N 1.983 -18.139 -6.529 3.134 -4.232 0.330 C28 9J4 28 9J4 H1 H1 H 0 1 N N N 3.789 -18.076 -4.713 2.585 -2.669 2.370 H1 9J4 29 9J4 H2 H2 H 0 1 N N N 4.713 -16.606 -5.172 4.256 -2.084 2.086 H2 9J4 30 9J4 H3 H3 H 0 1 N N N 0.934 -16.527 -4.825 0.617 -0.925 0.913 H3 9J4 31 9J4 H4 H4 H 0 1 N N N 2.586 -16.830 -3.180 2.284 -0.276 2.412 H4 9J4 32 9J4 H5 H5 H 0 1 N N N 3.487 -15.353 -3.662 3.488 -0.020 1.110 H5 9J4 33 9J4 H6 H6 H 0 1 N N N 3.964 -14.345 -5.796 2.403 -2.730 -2.355 H6 9J4 34 9J4 H7 H7 H 0 1 N N N 3.450 -14.284 -7.516 1.210 -1.412 -2.252 H7 9J4 35 9J4 H8 H8 H 0 1 N N N 2.532 -13.370 -6.272 2.929 -1.084 -1.927 H8 9J4 36 9J4 H9 H9 H 0 1 N N N 0.323 -16.199 -7.122 0.597 -3.331 0.873 H9 9J4 37 9J4 H10 H10 H 0 1 N N N 0.488 -14.413 -7.015 -0.146 -2.719 -0.625 H10 9J4 38 9J4 H11 H11 H 0 1 N N N 1.407 -15.327 -8.259 1.019 -4.062 -0.694 H11 9J4 39 9J4 H12 H12 H 0 1 N N N -4.540 -17.953 -1.687 -2.926 -2.101 -0.387 H12 9J4 40 9J4 H13 H13 H 0 1 N N N -5.538 -20.194 -1.505 -4.961 -3.484 -0.386 H13 9J4 41 9J4 H14 H14 H 0 1 N N N -1.638 -19.478 -4.436 -5.307 1.376 0.383 H14 9J4 42 9J4 H15 H15 H 0 1 N N N -2.304 -11.761 -3.243 0.872 4.756 0.272 H15 9J4 43 9J4 H16 H16 H 0 1 N N N -0.305 -17.400 -3.858 -1.132 -0.899 -0.395 H16 9J4 44 9J4 H17 H17 H 0 1 N N N -4.264 -16.013 -2.763 -3.550 2.574 0.382 H17 9J4 45 9J4 H18 H18 H 0 1 N N N 1.574 -14.476 -3.306 2.166 0.301 -1.270 H18 9J4 46 9J4 H19 H19 H 0 1 N N N 0.424 -9.806 -3.722 2.713 4.836 0.289 H19 9J4 47 9J4 H20 H20 H 0 1 N N N -1.033 -10.518 -3.114 4.249 4.239 -0.040 H20 9J4 48 9J4 H21 H21 H 0 1 N N N 4.499 -16.262 -7.435 5.224 -2.640 -0.101 H21 9J4 49 9J4 H22 H22 H 0 1 N N N 4.359 -17.889 -7.417 4.285 -2.527 -1.469 H22 9J4 50 9J4 H24 H24 H 0 1 N N N -4.606 -22.076 -2.792 -7.159 -2.444 -0.007 H24 9J4 51 9J4 H25 H25 H 0 1 N N N -2.670 -21.711 -4.270 -7.332 -0.020 0.375 H25 9J4 52 9J4 H26 H26 H 0 1 N N N 1.231 -18.148 -5.726 3.015 -4.630 -0.678 H26 9J4 53 9J4 H27 H27 H 0 1 N N N 1.477 -18.077 -7.504 4.054 -4.619 0.768 H27 9J4 54 9J4 H28 H28 H 0 1 N N N 2.580 -19.062 -6.483 2.284 -4.535 0.943 H28 9J4 55 # 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 9J4 N21 C17 SING N N 1 9J4 C22 C16 SING N N 2 9J4 C28 C17 SING N N 3 9J4 C20 C16 SING N N 4 9J4 C17 C16 SING N N 5 9J4 C17 C18 SING N N 6 9J4 C16 C15 SING N N 7 9J4 C18 C19 SING N N 8 9J4 C15 N10 SING N N 9 9J4 C15 C19 SING N N 10 9J4 O13 C11 DOUB N N 11 9J4 N10 C6 SING N N 12 9J4 C11 C5 SING N N 13 9J4 C11 N12 SING N N 14 9J4 C6 C5 DOUB Y N 15 9J4 C6 C1 SING Y N 16 9J4 C27 C26 DOUB Y N 17 9J4 C27 C14 SING Y N 18 9J4 C5 C4 SING Y N 19 9J4 C26 C25 SING Y N 20 9J4 C7 C1 DOUB Y N 21 9J4 C7 C8 SING Y N 22 9J4 C1 N2 SING Y N 23 9J4 C4 N3 DOUB Y N 24 9J4 C8 C14 SING N N 25 9J4 C8 C9 DOUB Y N 26 9J4 N2 N3 SING Y N 27 9J4 N2 C9 SING Y N 28 9J4 C14 C23 DOUB Y N 29 9J4 C25 C24 DOUB Y N 30 9J4 C23 C24 SING Y N 31 9J4 C18 H1 SING N N 32 9J4 C18 H2 SING N N 33 9J4 C15 H3 SING N N 34 9J4 C19 H4 SING N N 35 9J4 C19 H5 SING N N 36 9J4 C20 H6 SING N N 37 9J4 C20 H7 SING N N 38 9J4 C20 H8 SING N N 39 9J4 C22 H9 SING N N 40 9J4 C22 H10 SING N N 41 9J4 C22 H11 SING N N 42 9J4 C23 H12 SING N N 43 9J4 C24 H13 SING N N 44 9J4 C27 H14 SING N N 45 9J4 C4 H15 SING N N 46 9J4 C7 H16 SING N N 47 9J4 C9 H17 SING N N 48 9J4 N10 H18 SING N N 49 9J4 N12 H19 SING N N 50 9J4 N12 H20 SING N N 51 9J4 N21 H21 SING N N 52 9J4 N21 H22 SING N N 53 9J4 C25 H24 SING N N 54 9J4 C26 H25 SING N N 55 9J4 C28 H26 SING N N 56 9J4 C28 H27 SING N N 57 9J4 C28 H28 SING N N 58 # 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 9J4 SMILES ACDLabs 12.01 "C1CC(C(C1(N)C)(C)C)Nc2c3n(ncc2C(N)=O)cc(c3)c4ccccc4" 9J4 InChI InChI 1.03 "InChI=1S/C22H27N5O/c1-21(2)18(9-10-22(21,3)24)26-19-16(20(23)28)12-25-27-13-15(11-17(19)27)14-7-5-4-6-8-14/h4-8,11-13,18,26H,9-10,24H2,1-3H3,(H2,23,28)/t18-,22+/m1/s1" 9J4 InChIKey InChI 1.03 DIFGSGNUHRNWPK-GCJKJVERSA-N 9J4 SMILES_CANONICAL CACTVS 3.385 "C[C@]1(N)CC[C@@H](Nc2c3cc(cn3ncc2C(N)=O)c4ccccc4)C1(C)C" 9J4 SMILES CACTVS 3.385 "C[C]1(N)CC[CH](Nc2c3cc(cn3ncc2C(N)=O)c4ccccc4)C1(C)C" 9J4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]1(CC[C@H](C1(C)C)Nc2c3cc(cn3ncc2C(=O)N)c4ccccc4)N" 9J4 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(CCC1(C)N)Nc2c3cc(cn3ncc2C(=O)N)c4ccccc4)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 9J4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide" 9J4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[(1~{R},3~{S})-3-azanyl-2,2,3-trimethyl-cyclopentyl]amino]-6-phenyl-pyrrolo[1,2-b]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 9J4 "Create component" 2017-05-12 RCSB 9J4 "Initial release" 2017-05-31 RCSB #