data_38G # _chem_comp.id 38G _chem_comp.name "4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 433.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 38G _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 4TXC _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 38G CBF C1 C 0 1 N N N 63.686 90.367 17.566 -3.238 3.672 -0.454 CBF 38G 1 38G OBE O1 O 0 1 N N N 64.403 91.385 16.866 -4.646 3.535 -0.249 OBE 38G 2 38G CAZ C2 C 0 1 Y N N 63.889 91.698 15.635 -5.116 2.282 -0.011 CAZ 38G 3 38G CAY C3 C 0 1 Y N N 62.758 91.077 15.110 -4.243 1.210 0.023 CAY 38G 4 38G CBA C4 C 0 1 Y N N 64.563 92.689 14.910 -6.477 2.078 0.204 CBA 38G 5 38G OBD O2 O 0 1 N N N 65.664 93.223 15.493 -7.334 3.132 0.175 OBD 38G 6 38G CBB C5 C 0 1 Y N N 64.149 93.083 13.640 -6.959 0.800 0.446 CBB 38G 7 38G CBC C6 C 0 1 Y N N 63.019 92.454 13.128 -6.091 -0.273 0.476 CBC 38G 8 38G CAX C7 C 0 1 Y N N 62.318 91.480 13.854 -4.728 -0.074 0.267 CAX 38G 9 38G CAV C8 C 0 1 Y N N 61.170 90.904 13.310 -3.795 -1.227 0.299 CAV 38G 10 38G CAU C9 C 0 1 Y N N 60.533 91.562 12.258 -4.296 -2.523 0.537 CAU 38G 11 38G CAT C10 C 0 1 Y N N 59.333 91.063 11.755 -3.449 -3.586 0.569 CAT 38G 12 38G NAW N1 N 0 1 Y N N 60.528 89.891 13.898 -2.510 -1.030 0.101 NAW 38G 13 38G NAS N2 N 0 1 Y N N 59.430 89.451 13.398 -1.615 -2.104 0.128 NAS 38G 14 38G CAR C11 C 0 1 Y N N 58.796 90.002 12.344 -2.071 -3.376 0.362 CAR 38G 15 38G NAQ N3 N 0 1 Y N N 57.670 89.324 12.098 -1.035 -4.205 0.338 NAQ 38G 16 38G CAP C12 C 0 1 Y N N 57.610 88.326 13.000 0.078 -3.517 0.102 CAP 38G 17 38G CAG C13 C 0 1 Y N N 58.693 88.406 13.792 -0.257 -2.188 -0.042 CAG 38G 18 38G CAB C14 C 0 1 Y N N 58.948 87.565 14.823 0.669 -1.070 -0.318 CAB 38G 19 38G CAA C15 C 0 1 Y N N 60.049 87.728 15.677 2.035 -1.313 -0.474 CAA 38G 20 38G CAC C16 C 0 1 Y N N 58.088 86.497 15.076 0.180 0.233 -0.431 CAC 38G 21 38G CAD C17 C 0 1 Y N N 58.337 85.617 16.138 1.050 1.272 -0.689 CAD 38G 22 38G CAE C18 C 0 1 Y N N 59.445 85.791 16.966 2.403 1.025 -0.837 CAE 38G 23 38G CAF C19 C 0 1 Y N N 60.298 86.867 16.742 2.893 -0.265 -0.732 CAF 38G 24 38G CAH C20 C 0 1 N N R 61.448 87.047 17.527 4.368 -0.525 -0.900 CAH 38G 25 38G OAI O3 O 0 1 N N N 61.397 88.278 18.261 4.653 -0.784 -2.276 OAI 38G 26 38G NAJ N4 N 0 1 N N N 61.631 85.912 18.447 5.126 0.653 -0.456 NAJ 38G 27 38G CAK C21 C 0 1 N N N 62.938 85.959 19.121 6.390 0.257 0.179 CAK 38G 28 38G CAL C22 C 0 1 N N N 64.057 85.886 18.063 7.150 1.507 0.627 CAL 38G 29 38G NAM N5 N 0 1 N N N 65.388 85.882 18.692 8.414 1.110 1.262 NAM 38G 30 38G CAO C23 C 0 1 N N N 65.504 84.700 19.563 9.318 0.482 0.289 CAO 38G 31 38G CAN C24 C 0 1 N N N 65.534 87.090 19.519 9.059 2.258 1.913 CAN 38G 32 38G H1 H1 H 0 1 N N N 64.166 90.182 18.538 -2.938 3.078 -1.318 H1 38G 33 38G H2 H2 H 0 1 N N N 62.648 90.694 17.726 -2.997 4.720 -0.633 H2 38G 34 38G H3 H3 H 0 1 N N N 63.691 89.441 16.972 -2.706 3.322 0.430 H3 38G 35 38G H4 H4 H 0 1 N N N 62.239 90.307 15.661 -3.187 1.367 -0.140 H4 38G 36 38G H5 H5 H 0 1 N N N 65.788 92.835 16.351 -7.701 3.317 -0.700 H5 38G 37 38G H6 H6 H 0 1 N N N 64.679 93.839 13.080 -8.014 0.644 0.612 H6 38G 38 38G H7 H7 H 0 1 N N N 62.671 92.724 12.142 -6.469 -1.267 0.666 H7 38G 39 38G H8 H8 H 0 1 N N N 60.968 92.455 11.835 -5.354 -2.672 0.694 H8 38G 40 38G H9 H9 H 0 1 N N N 58.852 91.528 10.907 -3.828 -4.581 0.751 H9 38G 41 38G H10 H10 H 0 1 N N N 56.826 87.587 13.074 1.073 -3.931 0.029 H10 38G 42 38G H11 H11 H 0 1 N N N 60.727 88.550 15.502 2.419 -2.319 -0.391 H11 38G 43 38G H12 H12 H 0 1 N N N 57.222 86.347 14.448 -0.876 0.427 -0.316 H12 38G 44 38G H13 H13 H 0 1 N N N 57.662 84.793 16.317 0.673 2.281 -0.776 H13 38G 45 38G H14 H14 H 0 1 N N N 59.639 85.099 17.772 3.079 1.842 -1.040 H14 38G 46 38G H15 H15 H 0 1 N N N 62.323 87.081 16.862 4.655 -1.388 -0.300 H15 38G 47 38G H16 H16 H 0 1 N N N 62.187 88.370 18.781 4.422 -0.055 -2.869 H16 38G 48 38G H17 H17 H 0 1 N N N 60.909 85.937 19.139 5.291 1.287 -1.223 H17 38G 49 38G H19 H19 H 0 1 N N N 63.027 85.106 19.810 6.181 -0.371 1.045 H19 38G 50 38G H20 H20 H 0 1 N N N 63.027 86.898 19.686 6.997 -0.301 -0.535 H20 38G 51 38G H21 H21 H 0 1 N N N 63.978 86.758 17.397 7.360 2.134 -0.240 H21 38G 52 38G H22 H22 H 0 1 N N N 63.935 84.964 17.476 6.544 2.064 1.341 H22 38G 53 38G H24 H24 H 0 1 N N N 66.496 84.689 20.037 9.536 1.187 -0.513 H24 38G 54 38G H25 H25 H 0 1 N N N 64.727 84.740 20.340 10.246 0.198 0.785 H25 38G 55 38G H26 H26 H 0 1 N N N 65.375 83.788 18.962 8.842 -0.406 -0.128 H26 38G 56 38G H27 H27 H 0 1 N N N 66.527 87.093 19.992 8.395 2.662 2.678 H27 38G 57 38G H28 H28 H 0 1 N N N 65.427 87.983 18.886 9.992 1.937 2.375 H28 38G 58 38G H29 H29 H 0 1 N N N 64.757 87.097 20.298 9.267 3.028 1.170 H29 38G 59 # 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 38G CAT CAU DOUB Y N 1 38G CAT CAR SING Y N 2 38G NAQ CAR DOUB Y N 3 38G NAQ CAP SING Y N 4 38G CAU CAV SING Y N 5 38G CAR NAS SING Y N 6 38G CAP CAG DOUB Y N 7 38G CBC CBB DOUB Y N 8 38G CBC CAX SING Y N 9 38G CAV CAX SING N N 10 38G CAV NAW DOUB Y N 11 38G NAS CAG SING Y N 12 38G NAS NAW SING Y N 13 38G CBB CBA SING Y N 14 38G CAG CAB SING N N 15 38G CAX CAY DOUB Y N 16 38G CAB CAC DOUB Y N 17 38G CAB CAA SING Y N 18 38G CBA OBD SING N N 19 38G CBA CAZ DOUB Y N 20 38G CAC CAD SING Y N 21 38G CAY CAZ SING Y N 22 38G CAZ OBE SING N N 23 38G CAA CAF DOUB Y N 24 38G CAD CAE DOUB Y N 25 38G CAF CAE SING Y N 26 38G CAF CAH SING N N 27 38G OBE CBF SING N N 28 38G CAH OAI SING N N 29 38G CAH NAJ SING N N 30 38G CAL NAM SING N N 31 38G CAL CAK SING N N 32 38G NAJ CAK SING N N 33 38G NAM CAN SING N N 34 38G NAM CAO SING N N 35 38G CBF H1 SING N N 36 38G CBF H2 SING N N 37 38G CBF H3 SING N N 38 38G CAY H4 SING N N 39 38G OBD H5 SING N N 40 38G CBB H6 SING N N 41 38G CBC H7 SING N N 42 38G CAU H8 SING N N 43 38G CAT H9 SING N N 44 38G CAP H10 SING N N 45 38G CAA H11 SING N N 46 38G CAC H12 SING N N 47 38G CAD H13 SING N N 48 38G CAE H14 SING N N 49 38G CAH H15 SING N N 50 38G OAI H16 SING N N 51 38G NAJ H17 SING N N 52 38G CAK H19 SING N N 53 38G CAK H20 SING N N 54 38G CAL H21 SING N N 55 38G CAL H22 SING N N 56 38G CAO H24 SING N N 57 38G CAO H25 SING N N 58 38G CAO H26 SING N N 59 38G CAN H27 SING N N 60 38G CAN H28 SING N N 61 38G CAN H29 SING N N 62 # 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 38G SMILES ACDLabs 12.01 "n2cc(c1cccc(c1)C(O)NCCN(C)C)n3nc(ccc23)c4ccc(O)c(OC)c4" 38G InChI InChI 1.03 "InChI=1S/C24H27N5O3/c1-28(2)12-11-25-24(31)18-6-4-5-17(13-18)20-15-26-23-10-8-19(27-29(20)23)16-7-9-21(30)22(14-16)32-3/h4-10,13-15,24-25,30-31H,11-12H2,1-3H3/t24-/m1/s1" 38G InChIKey InChI 1.03 ASDVVHQAXNTHHM-XMMPIXPASA-N 38G SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1O)c2ccc3ncc(n3n2)c4cccc(c4)[C@@H](O)NCCN(C)C" 38G SMILES CACTVS 3.385 "COc1cc(ccc1O)c2ccc3ncc(n3n2)c4cccc(c4)[CH](O)NCCN(C)C" 38G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)CCN[C@@H](c1cccc(c1)c2cnc3n2nc(cc3)c4ccc(c(c4)OC)O)O" 38G SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)CCNC(c1cccc(c1)c2cnc3n2nc(cc3)c4ccc(c(c4)OC)O)O" # 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 38G "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-{3-[(R)-{[2-(dimethylamino)ethyl]amino}(hydroxy)methyl]phenyl}imidazo[1,2-b]pyridazin-6-yl)-2-methoxyphenol" 38G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[3-[3-[(R)-[2-(dimethylamino)ethylamino]-oxidanyl-methyl]phenyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxy-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 38G "Create component" 2014-07-04 EBI 38G "Initial release" 2014-07-23 RCSB 38G "Modify descriptor" 2014-09-05 RCSB #