data_4L5 # _chem_comp.id 4L5 _chem_comp.name "2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-07 _chem_comp.pdbx_modified_date 2015-05-22 _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 325.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4L5 _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 4Z7H _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 4L5 C10 C1 C 0 1 Y N N 34.182 -13.210 10.554 0.825 0.767 -0.010 C10 4L5 1 4L5 C13 C2 C 0 1 N N N 36.107 -17.434 10.642 -4.172 -3.668 -0.751 C13 4L5 2 4L5 C15 C3 C 0 1 Y N N 35.403 -13.867 10.482 2.113 1.307 0.009 C15 4L5 3 4L5 C17 C4 C 0 1 Y N N 36.607 -11.838 11.036 3.023 -0.924 -0.035 C17 4L5 4 4L5 C20 C5 C 0 1 N N N 37.888 -11.098 11.407 4.187 -1.824 -0.049 C20 4L5 5 4L5 C24 C6 C 0 1 N N N 38.171 -14.608 9.498 4.578 2.410 0.047 C24 4L5 6 4L5 C01 C7 C 0 1 Y N N 33.138 -17.589 9.871 -3.603 -0.057 -0.073 C01 4L5 7 4L5 C02 C8 C 0 1 Y N N 31.801 -17.893 9.514 -4.402 1.102 -0.055 C02 4L5 8 4L5 C03 C9 C 0 1 Y N N 30.887 -16.788 9.455 -3.819 2.330 -0.023 C03 4L5 9 4L5 C04 C10 C 0 1 Y N N 31.383 -15.456 9.734 -2.414 2.427 -0.007 C04 4L5 10 4L5 N05 N1 N 0 1 Y N N 32.644 -15.282 10.012 -1.666 1.281 -0.024 N05 4L5 11 4L5 N06 N2 N 0 1 Y N N 33.502 -16.324 10.069 -2.294 0.032 -0.058 N06 4L5 12 4L5 N07 N3 N 0 1 Y N N 30.728 -14.254 9.804 -1.590 3.469 0.025 N07 4L5 13 4L5 C08 C11 C 0 1 Y N N 31.625 -13.300 10.096 -0.333 3.041 0.028 C08 4L5 14 4L5 C09 C12 C 0 1 Y N N 32.877 -13.917 10.229 -0.348 1.660 -0.003 C09 4L5 15 4L5 N11 N4 N 0 1 N N N 34.092 -18.651 9.835 -4.208 -1.310 -0.101 N11 4L5 16 4L5 C12 C13 C 0 1 N N N 35.302 -18.708 10.610 -3.384 -2.521 -0.113 C12 4L5 17 4L5 C14 C14 C 0 1 N N N 36.194 -19.801 10.048 -3.008 -2.897 1.322 C14 4L5 18 4L5 C16 C15 C 0 1 Y N N 36.609 -13.198 10.712 3.211 0.468 -0.003 C16 4L5 19 4L5 C18 C16 C 0 1 Y N N 35.384 -11.168 11.095 1.727 -1.453 -0.054 C18 4L5 20 4L5 C19 C17 C 0 1 Y N N 34.189 -11.846 10.837 0.647 -0.622 -0.041 C19 4L5 21 4L5 O21 O1 O 0 1 N N N 37.844 -9.927 11.736 5.313 -1.364 -0.032 O21 4L5 22 4L5 N22 N5 N 0 1 N N N 39.154 -11.746 11.443 4.006 -3.160 -0.080 N22 4L5 23 4L5 O23 O2 O 0 1 N N N 37.821 -13.927 10.689 4.465 0.985 0.015 O23 4L5 24 4L5 H131 H1 H 0 0 N N N 37.006 -17.583 11.257 -4.440 -3.400 -1.773 H131 4L5 25 4L5 H132 H2 H 0 0 N N N 36.404 -17.162 9.618 -3.559 -4.569 -0.760 H132 4L5 26 4L5 H133 H3 H 0 0 N N N 35.498 -16.626 11.073 -5.078 -3.851 -0.173 H133 4L5 27 4L5 H151 H4 H 0 0 N N N 35.422 -14.920 10.243 2.251 2.378 0.033 H151 4L5 28 4L5 H241 H5 H 0 0 N N N 39.133 -15.123 9.639 5.631 2.690 0.058 H241 4L5 29 4L5 H243 H6 H 0 0 N N N 37.392 -15.346 9.255 4.100 2.832 -0.837 H243 4L5 30 4L5 H242 H7 H 0 0 N N N 38.260 -13.884 8.675 4.090 2.793 0.942 H242 4L5 31 4L5 H021 H8 H 0 0 N N N 31.486 -18.903 9.298 -5.478 1.015 -0.068 H021 4L5 32 4L5 H031 H9 H 0 0 N N N 29.848 -16.947 9.207 -4.427 3.222 -0.009 H031 4L5 33 4L5 H081 H10 H 0 0 N N N 31.420 -12.246 10.208 0.548 3.664 0.051 H081 4L5 34 4L5 H111 H11 H 0 0 N N N 33.581 -19.475 10.080 -5.176 -1.381 -0.112 H111 4L5 35 4L5 H121 H12 H 0 0 N N N 35.050 -18.977 11.646 -2.478 -2.338 -0.690 H121 4L5 36 4L5 H143 H13 H 0 0 N N N 37.124 -19.854 10.634 -3.914 -3.080 1.899 H143 4L5 37 4L5 H141 H14 H 0 0 N N N 35.670 -20.767 10.104 -2.395 -3.798 1.312 H141 4L5 38 4L5 H142 H15 H 0 0 N N N 36.434 -19.575 8.999 -2.447 -2.080 1.776 H142 4L5 39 4L5 H181 H16 H 0 0 N N N 35.361 -10.117 11.342 1.583 -2.523 -0.078 H181 4L5 40 4L5 H191 H17 H 0 0 N N N 33.256 -11.303 10.857 -0.350 -1.036 -0.056 H191 4L5 41 4L5 H221 H18 H 0 0 N N N 39.967 -11.240 11.731 3.109 -3.527 -0.093 H221 4L5 42 4L5 H222 H19 H 0 0 N N N 39.231 -12.708 11.180 4.773 -3.753 -0.090 H222 4L5 43 # 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 4L5 C03 C02 DOUB Y N 1 4L5 C03 C04 SING Y N 2 4L5 C24 O23 SING N N 3 4L5 C02 C01 SING Y N 4 4L5 C04 N07 DOUB Y N 5 4L5 C04 N05 SING Y N 6 4L5 N07 C08 SING Y N 7 4L5 N11 C01 SING N N 8 4L5 N11 C12 SING N N 9 4L5 C01 N06 DOUB Y N 10 4L5 N05 N06 SING Y N 11 4L5 N05 C09 SING Y N 12 4L5 C14 C12 SING N N 13 4L5 C08 C09 DOUB Y N 14 4L5 C09 C10 SING N N 15 4L5 C15 C10 DOUB Y N 16 4L5 C15 C16 SING Y N 17 4L5 C10 C19 SING Y N 18 4L5 C12 C13 SING N N 19 4L5 O23 C16 SING N N 20 4L5 C16 C17 DOUB Y N 21 4L5 C19 C18 DOUB Y N 22 4L5 C17 C18 SING Y N 23 4L5 C17 C20 SING N N 24 4L5 C20 N22 SING N N 25 4L5 C20 O21 DOUB N N 26 4L5 C13 H131 SING N N 27 4L5 C13 H132 SING N N 28 4L5 C13 H133 SING N N 29 4L5 C15 H151 SING N N 30 4L5 C24 H241 SING N N 31 4L5 C24 H243 SING N N 32 4L5 C24 H242 SING N N 33 4L5 C02 H021 SING N N 34 4L5 C03 H031 SING N N 35 4L5 C08 H081 SING N N 36 4L5 N11 H111 SING N N 37 4L5 C12 H121 SING N N 38 4L5 C14 H143 SING N N 39 4L5 C14 H141 SING N N 40 4L5 C14 H142 SING N N 41 4L5 C18 H181 SING N N 42 4L5 C19 H191 SING N N 43 4L5 N22 H221 SING N N 44 4L5 N22 H222 SING N N 45 # 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 4L5 SMILES ACDLabs 12.01 "c1(ccc(C(N)=O)c(c1)OC)c3n2c(ccc(n2)NC(C)C)nc3" 4L5 InChI InChI 1.03 "InChI=1S/C17H19N5O2/c1-10(2)20-15-6-7-16-19-9-13(22(16)21-15)11-4-5-12(17(18)23)14(8-11)24-3/h4-10H,1-3H3,(H2,18,23)(H,20,21)" 4L5 InChIKey InChI 1.03 IBZJJCFFBCEGPS-UHFFFAOYSA-N 4L5 SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1C(N)=O)c2cnc3ccc(NC(C)C)nn23" 4L5 SMILES CACTVS 3.385 "COc1cc(ccc1C(N)=O)c2cnc3ccc(NC(C)C)nn23" 4L5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)Nc1ccc2ncc(n2n1)c3ccc(c(c3)OC)C(=O)N" 4L5 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)Nc1ccc2ncc(n2n1)c3ccc(c(c3)OC)C(=O)N" # 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 4L5 "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide" 4L5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-methoxy-4-[6-(propan-2-ylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4L5 "Create component" 2015-04-07 EBI 4L5 "Initial release" 2015-05-27 RCSB #