data_0VG # _chem_comp.id 0VG _chem_comp.name "N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-12 _chem_comp.pdbx_modified_date 2013-01-25 _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 370.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0VG _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 4FZ6 _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 0VG C1 C1 C 0 1 Y N N 3.754 -0.648 15.338 1.093 -1.644 0.522 C1 0VG 1 0VG N2 N2 N 0 1 Y N N 4.662 0.219 14.774 2.342 -2.185 0.364 N2 0VG 2 0VG C3 C3 C 0 1 Y N N 2.430 -0.711 14.852 0.944 -0.236 0.529 C3 0VG 3 0VG N4 N4 N 0 1 Y N N 4.277 1.056 13.737 3.453 -1.351 0.205 N4 0VG 4 0VG C5 C5 C 0 1 Y N N 2.083 0.135 13.821 2.051 0.550 0.370 C5 0VG 5 0VG C6 C6 C 0 1 Y N N 3.043 1.031 13.276 3.316 -0.042 0.205 C6 0VG 6 0VG N7 N7 N 0 1 Y N N -0.469 -1.208 14.336 -2.555 0.510 0.016 N7 0VG 7 0VG C8 C8 C 0 1 Y N N -1.750 -1.458 14.072 -3.553 0.261 -0.819 C8 0VG 8 0VG N9 N9 N 0 1 N N N -2.427 -0.688 13.116 -4.821 0.757 -0.542 N9 0VG 9 0VG N10 N10 N 0 1 Y N N 4.366 -1.302 16.308 0.227 -2.639 0.650 N10 0VG 10 0VG N11 N11 N 0 1 N N N 1.573 -1.627 15.491 -0.313 0.339 0.693 N11 0VG 11 0VG C12 C12 C 0 1 Y N N 0.233 -1.903 15.224 -1.332 0.055 -0.211 C12 0VG 12 0VG C13 C13 C 0 1 Y N N 5.838 0.078 15.439 2.199 -3.539 0.401 C13 0VG 13 0VG C14 C14 C 0 1 Y N N 5.626 -0.868 16.384 0.882 -3.799 0.578 C14 0VG 14 0VG C15 C15 C 0 1 Y N N 2.729 1.997 12.184 4.512 0.820 0.036 C15 0VG 15 0VG C16 C16 C 0 1 N N S -1.779 0.483 12.464 -4.826 1.524 0.717 C16 0VG 16 0VG C17 C17 C 0 1 N N N -3.911 -0.549 13.074 -5.807 -0.339 -0.430 C17 0VG 17 0VG C18 C18 C 0 1 Y N N -2.413 -2.489 14.747 -3.344 -0.491 -1.969 C18 0VG 18 0VG C19 C19 C 0 1 Y N N -0.377 -2.945 15.928 -1.056 -0.703 -1.342 C19 0VG 19 0VG C20 C20 C 0 1 Y N N -1.716 -3.243 15.687 -2.077 -0.982 -2.236 C20 0VG 20 0VG C21 C21 C 0 1 N N N -4.178 0.490 11.968 -6.815 0.144 0.642 C21 0VG 21 0VG C22 C22 C 0 1 N N N -2.936 1.404 12.008 -5.883 0.881 1.640 C22 0VG 22 0VG C23 C23 C 0 1 Y N N 3.714 2.352 11.244 5.772 0.244 -0.123 C23 0VG 23 0VG C24 C24 C 0 1 Y N N 1.472 2.609 12.132 4.380 2.207 0.028 C24 0VG 24 0VG C25 C25 C 0 1 N N N -0.945 0.022 11.261 -5.192 2.983 0.438 C25 0VG 25 0VG C26 C26 C 0 1 Y N N 3.431 3.276 10.249 6.881 1.050 -0.281 C26 0VG 26 0VG C27 C27 C 0 1 Y N N 1.196 3.528 11.129 5.496 3.003 -0.131 C27 0VG 27 0VG C28 C28 C 0 1 Y N N 2.171 3.859 10.196 6.744 2.427 -0.282 C28 0VG 28 0VG H1 H1 H 0 1 N N N 1.078 0.117 13.426 1.954 1.626 0.373 H1 0VG 29 0VG H2 H2 H 0 1 N N N 1.981 -2.151 16.238 -0.478 0.938 1.438 H2 0VG 30 0VG H3 H3 H 0 1 N N N 6.757 0.613 15.252 2.989 -4.270 0.306 H3 0VG 31 0VG H4 H4 H 0 1 N N N 6.363 -1.218 17.091 0.436 -4.780 0.650 H4 0VG 32 0VG H5 H5 H 0 1 N N N -1.139 1.018 13.180 -3.843 1.472 1.187 H5 0VG 33 0VG H6 H6 H 0 1 N N N -4.294 -0.192 14.041 -6.312 -0.494 -1.383 H6 0VG 34 0VG H7 H7 H 0 1 N N N -4.383 -1.511 12.824 -5.317 -1.258 -0.107 H7 0VG 35 0VG H8 H8 H 0 1 N N N -3.453 -2.697 14.541 -4.161 -0.691 -2.646 H8 0VG 36 0VG H9 H9 H 0 1 N N N 0.185 -3.515 16.653 -0.056 -1.071 -1.522 H9 0VG 37 0VG H10 H10 H 0 1 N N N -2.205 -4.045 16.220 -1.888 -1.569 -3.123 H10 0VG 38 0VG H11 H11 H 0 1 N N N -5.092 1.063 12.182 -7.545 0.828 0.211 H11 0VG 39 0VG H12 H12 H 0 1 N N N -4.273 0.001 10.987 -7.310 -0.701 1.121 H12 0VG 40 0VG H13 H13 H 0 1 N N N -2.729 1.820 11.011 -5.417 0.174 2.326 H13 0VG 41 0VG H14 H14 H 0 1 N N N -3.083 2.225 12.725 -6.433 1.646 2.187 H14 0VG 42 0VG H15 H15 H 0 1 N N N 4.695 1.903 11.297 5.879 -0.830 -0.122 H15 0VG 43 0VG H16 H16 H 0 1 N N N 0.720 2.368 12.869 3.406 2.658 0.146 H16 0VG 44 0VG H17 H17 H 0 1 N N N -0.130 -0.630 11.608 -6.183 3.028 -0.015 H17 0VG 45 0VG H18 H18 H 0 1 N N N -1.587 -0.534 10.561 -5.194 3.543 1.373 H18 0VG 46 0VG H19 H19 H 0 1 N N N -0.521 0.900 10.751 -4.461 3.417 -0.244 H19 0VG 47 0VG H20 H20 H 0 1 N N N 4.184 3.540 9.521 7.857 0.606 -0.404 H20 0VG 48 0VG H21 H21 H 0 1 N N N 0.220 3.987 11.074 5.394 4.078 -0.137 H21 0VG 49 0VG H22 H22 H 0 1 N N N 1.947 4.577 9.421 7.615 3.054 -0.406 H22 0VG 50 # 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 0VG C28 C26 DOUB Y N 1 0VG C28 C27 SING Y N 2 0VG C26 C23 SING Y N 3 0VG C27 C24 DOUB Y N 4 0VG C23 C15 DOUB Y N 5 0VG C25 C16 SING N N 6 0VG C21 C22 SING N N 7 0VG C21 C17 SING N N 8 0VG C22 C16 SING N N 9 0VG C24 C15 SING Y N 10 0VG C15 C6 SING N N 11 0VG C16 N9 SING N N 12 0VG C17 N9 SING N N 13 0VG N9 C8 SING N N 14 0VG C6 N4 DOUB Y N 15 0VG C6 C5 SING Y N 16 0VG N4 N2 SING Y N 17 0VG C5 C3 DOUB Y N 18 0VG C8 N7 DOUB Y N 19 0VG C8 C18 SING Y N 20 0VG N7 C12 SING Y N 21 0VG C18 C20 DOUB Y N 22 0VG N2 C1 SING Y N 23 0VG N2 C13 SING Y N 24 0VG C3 C1 SING Y N 25 0VG C3 N11 SING N N 26 0VG C12 N11 SING N N 27 0VG C12 C19 DOUB Y N 28 0VG C1 N10 DOUB Y N 29 0VG C13 C14 DOUB Y N 30 0VG C20 C19 SING Y N 31 0VG N10 C14 SING Y N 32 0VG C5 H1 SING N N 33 0VG N11 H2 SING N N 34 0VG C13 H3 SING N N 35 0VG C14 H4 SING N N 36 0VG C16 H5 SING N N 37 0VG C17 H6 SING N N 38 0VG C17 H7 SING N N 39 0VG C18 H8 SING N N 40 0VG C19 H9 SING N N 41 0VG C20 H10 SING N N 42 0VG C21 H11 SING N N 43 0VG C21 H12 SING N N 44 0VG C22 H13 SING N N 45 0VG C22 H14 SING N N 46 0VG C23 H15 SING N N 47 0VG C24 H16 SING N N 48 0VG C25 H17 SING N N 49 0VG C25 H18 SING N N 50 0VG C25 H19 SING N N 51 0VG C26 H20 SING N N 52 0VG C27 H21 SING N N 53 0VG C28 H22 SING N N 54 # 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 0VG SMILES ACDLabs 12.01 "n1ccn2nc(cc(c12)Nc4nc(N3C(C)CCC3)ccc4)c5ccccc5" 0VG InChI InChI 1.03 "InChI=1S/C22H22N6/c1-16-7-6-13-27(16)21-11-5-10-20(25-21)24-19-15-18(17-8-3-2-4-9-17)26-28-14-12-23-22(19)28/h2-5,8-12,14-16H,6-7,13H2,1H3,(H,24,25)/t16-/m0/s1" 0VG InChIKey InChI 1.03 OLNOLIZABHZSEW-INIZCTEOSA-N 0VG SMILES_CANONICAL CACTVS 3.370 "C[C@H]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2" 0VG SMILES CACTVS 3.370 "C[CH]1CCCN1c2cccc(Nc3cc(nn4ccnc34)c5ccccc5)n2" 0VG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5" 0VG SMILES "OpenEye OEToolkits" 1.7.6 "CC1CCCN1c2cccc(n2)Nc3cc(nn4c3ncc4)c5ccccc5" # 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 0VG "SYSTEMATIC NAME" ACDLabs 12.01 "N-{6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl}-6-phenylimidazo[1,2-b]pyridazin-8-amine" 0VG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[6-[(2S)-2-methylpyrrolidin-1-yl]pyridin-2-yl]-6-phenyl-imidazo[1,2-b]pyridazin-8-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0VG "Create component" 2012-07-12 RCSB 0VG "Initial release" 2013-01-25 RCSB #