data_2V1 # _chem_comp.id 2V1 _chem_comp.name "4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H28 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-19 _chem_comp.pdbx_modified_date 2014-05-09 _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 596.656 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2V1 _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 4OT6 _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 2V1 C1 C1 C 0 1 Y N N 22.840 5.771 0.062 4.912 0.020 0.286 C1 2V1 1 2V1 N2 N2 N 0 1 Y N N 23.982 6.200 0.575 3.888 0.823 0.082 N2 2V1 2 2V1 C3 C3 C 0 1 Y N N 24.128 6.459 1.894 4.065 2.144 -0.096 C3 2V1 3 2V1 C4 C4 C 0 1 Y N N 23.072 6.287 2.760 5.307 2.696 -0.072 C4 2V1 4 2V1 C5 C5 C 0 1 Y N N 21.715 5.579 0.930 6.226 0.552 0.319 C5 2V1 5 2V1 N6 N6 N 0 1 Y N N 21.851 5.848 2.285 6.401 1.901 0.137 N6 2V1 6 2V1 C7 C7 C 0 1 Y N N 20.646 5.586 2.878 7.738 2.146 0.214 C7 2V1 7 2V1 C8 C8 C 0 1 Y N N 19.805 5.177 1.893 8.348 0.958 0.439 C8 2V1 8 2V1 N9 N9 N 0 1 Y N N 20.469 5.174 0.733 7.416 0.006 0.500 N9 2V1 9 2V1 N10 N10 N 0 1 N N N 22.711 5.511 -1.304 4.705 -1.338 0.473 N10 2V1 10 2V1 C11 C11 C 0 1 Y N N 23.749 5.489 -2.237 3.428 -1.874 0.331 C11 2V1 11 2V1 C12 C12 C 0 1 Y N N 23.539 4.856 -3.462 2.555 -1.345 -0.616 C12 2V1 12 2V1 C13 C13 C 0 1 Y N N 24.545 4.816 -4.413 1.294 -1.876 -0.762 C13 2V1 13 2V1 C14 C14 C 0 1 Y N N 25.791 5.419 -4.162 0.890 -2.947 0.040 C14 2V1 14 2V1 C15 C15 C 0 1 Y N N 25.982 6.070 -2.928 1.770 -3.476 0.990 C15 2V1 15 2V1 C16 C16 C 0 1 Y N N 24.977 6.100 -1.983 3.029 -2.940 1.132 C16 2V1 16 2V1 C17 C17 C 0 1 Y N N 25.448 6.937 2.401 2.885 3.013 -0.324 C17 2V1 17 2V1 C18 C18 C 0 1 N N N 26.870 5.369 -5.196 -0.461 -3.518 -0.114 C18 2V1 18 2V1 O19 O19 O 0 1 N N N 26.545 5.461 -6.362 -1.393 -2.801 -0.425 O19 2V1 19 2V1 N20 N20 N 0 1 N N N 28.200 5.208 -4.921 -0.664 -4.835 0.090 N20 2V1 20 2V1 C21 C21 C 0 1 N N N 28.742 5.074 -3.544 -2.019 -5.408 0.051 C21 2V1 21 2V1 C22 C22 C 0 1 N N N 29.600 3.802 -3.462 -2.005 -6.621 -0.886 C22 2V1 22 2V1 O23 O23 O 0 1 N N N 30.575 3.819 -4.518 -0.952 -7.506 -0.495 O23 2V1 23 2V1 C24 C24 C 0 1 N N N 30.072 3.908 -5.863 0.357 -6.939 -0.597 C24 2V1 24 2V1 C25 C25 C 0 1 N N N 29.199 5.166 -6.022 0.464 -5.744 0.350 C25 2V1 25 2V1 C26 C26 C 0 1 Y N N 26.346 7.560 1.530 1.606 2.463 -0.346 C26 2V1 26 2V1 C27 C27 C 0 1 Y N N 27.582 8.005 1.996 0.507 3.281 -0.558 C27 2V1 27 2V1 C28 C28 C 0 1 Y N N 27.904 7.833 3.342 0.684 4.647 -0.749 C28 2V1 28 2V1 C29 C29 C 0 1 Y N N 27.017 7.222 4.212 1.953 5.192 -0.727 C29 2V1 29 2V1 C30 C30 C 0 1 Y N N 25.796 6.779 3.748 3.053 4.385 -0.510 C30 2V1 30 2V1 N31 N31 N 0 1 N N N 28.520 8.644 1.167 -0.780 2.733 -0.582 N31 2V1 31 2V1 C32 C32 C 0 1 N N N 28.643 8.568 -0.185 -1.815 3.421 -0.063 C32 2V1 32 2V1 C33 C33 C 0 1 Y N N 29.733 9.348 -0.809 -3.156 2.803 0.002 C33 2V1 33 2V1 O34 O34 O 0 1 N N N 27.911 7.895 -0.885 -1.647 4.551 0.353 O34 2V1 34 2V1 C35 C35 C 0 1 Y N N 30.403 8.879 -1.952 -3.352 1.503 -0.469 C35 2V1 35 2V1 C36 C36 C 0 1 Y N N 31.426 9.635 -2.505 -4.605 0.929 -0.400 C36 2V1 36 2V1 C37 C37 C 0 1 Y N N 31.792 10.851 -1.923 -5.666 1.639 0.133 C37 2V1 37 2V1 C38 C38 C 0 1 Y N N 31.128 11.308 -0.786 -5.479 2.928 0.601 C38 2V1 38 2V1 C39 C39 C 0 1 Y N N 30.106 10.567 -0.226 -4.231 3.513 0.539 C39 2V1 39 2V1 S40 S40 S 0 1 N N N 33.103 11.813 -2.635 -7.263 0.899 0.216 S40 2V1 40 2V1 C41 C41 C 0 1 N N N 33.478 13.188 -1.499 -7.296 0.074 1.831 C41 2V1 41 2V1 O42 O42 O 0 1 N N N 34.198 10.907 -2.685 -8.161 2.000 0.200 O42 2V1 42 2V1 O43 O43 O 0 1 N N N 32.546 12.317 -3.842 -7.260 -0.059 -0.833 O43 2V1 43 2V1 H1 H1 H 0 1 N N N 23.198 6.495 3.812 5.430 3.759 -0.218 H1 2V1 44 2V1 H2 H2 H 0 1 N N N 20.409 5.685 3.927 8.220 3.106 0.114 H2 2V1 45 2V1 H3 H3 H 0 1 N N N 18.770 4.900 2.025 9.412 0.807 0.552 H3 2V1 46 2V1 H4 H4 H 0 1 N N N 21.790 5.323 -1.645 5.450 -1.915 0.703 H4 2V1 47 2V1 H5 H5 H 0 1 N N N 22.585 4.394 -3.670 2.867 -0.518 -1.235 H5 2V1 48 2V1 H6 H6 H 0 1 N N N 24.371 4.318 -5.355 0.616 -1.465 -1.496 H6 2V1 49 2V1 H7 H7 H 0 1 N N N 26.926 6.551 -2.719 1.461 -4.303 1.611 H7 2V1 50 2V1 H8 H8 H 0 1 N N N 25.142 6.600 -1.040 3.711 -3.351 1.862 H8 2V1 51 2V1 H9 H9 H 0 1 N N N 29.361 5.951 -3.305 -2.313 -5.722 1.053 H9 2V1 52 2V1 H10 H10 H 0 1 N N N 27.911 5.005 -2.826 -2.722 -4.664 -0.322 H10 2V1 53 2V1 H11 H11 H 0 1 N N N 28.956 2.917 -3.570 -2.960 -7.141 -0.822 H11 2V1 54 2V1 H12 H12 H 0 1 N N N 30.112 3.766 -2.489 -1.840 -6.287 -1.911 H12 2V1 55 2V1 H13 H13 H 0 1 N N N 29.468 3.016 -6.085 1.100 -7.689 -0.325 H13 2V1 56 2V1 H14 H14 H 0 1 N N N 30.918 3.962 -6.564 0.532 -6.608 -1.620 H14 2V1 57 2V1 H15 H15 H 0 1 N N N 29.834 6.063 -5.977 1.405 -5.222 0.177 H15 2V1 58 2V1 H16 H16 H 0 1 N N N 28.678 5.133 -6.990 0.419 -6.088 1.383 H16 2V1 59 2V1 H17 H17 H 0 1 N N N 26.081 7.697 0.492 1.470 1.401 -0.198 H17 2V1 60 2V1 H18 H18 H 0 1 N N N 28.858 8.181 3.711 -0.173 5.283 -0.915 H18 2V1 61 2V1 H19 H19 H 0 1 N N N 27.281 7.093 5.251 2.086 6.253 -0.875 H19 2V1 62 2V1 H20 H20 H 0 1 N N N 25.103 6.307 4.429 4.043 4.815 -0.489 H20 2V1 63 2V1 H21 H21 H 0 1 N N N 29.183 9.231 1.632 -0.927 1.857 -0.972 H21 2V1 64 2V1 H22 H22 H 0 1 N N N 30.123 7.936 -2.397 -2.525 0.948 -0.886 H22 2V1 65 2V1 H23 H23 H 0 1 N N N 31.940 9.283 -3.387 -4.758 -0.076 -0.765 H23 2V1 66 2V1 H24 H24 H 0 1 N N N 31.415 12.249 -0.340 -6.311 3.476 1.016 H24 2V1 67 2V1 H25 H25 H 0 1 N N N 29.597 10.925 0.657 -4.085 4.517 0.909 H25 2V1 68 2V1 H26 H26 H 0 1 N N N 33.908 12.789 -0.569 -7.148 0.813 2.619 H26 2V1 69 2V1 H27 H27 H 0 1 N N N 34.200 13.869 -1.974 -8.260 -0.416 1.969 H27 2V1 70 2V1 H28 H28 H 0 1 N N N 32.553 13.736 -1.269 -6.500 -0.669 1.876 H28 2V1 71 # 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 2V1 O19 C18 DOUB N N 1 2V1 C25 C24 SING N N 2 2V1 C25 N20 SING N N 3 2V1 C24 O23 SING N N 4 2V1 C18 N20 SING N N 5 2V1 C18 C14 SING N N 6 2V1 N20 C21 SING N N 7 2V1 O23 C22 SING N N 8 2V1 C13 C14 DOUB Y N 9 2V1 C13 C12 SING Y N 10 2V1 C14 C15 SING Y N 11 2V1 O43 S40 DOUB N N 12 2V1 C21 C22 SING N N 13 2V1 C12 C11 DOUB Y N 14 2V1 C15 C16 DOUB Y N 15 2V1 O42 S40 DOUB N N 16 2V1 S40 C37 SING N N 17 2V1 S40 C41 SING N N 18 2V1 C36 C35 DOUB Y N 19 2V1 C36 C37 SING Y N 20 2V1 C11 C16 SING Y N 21 2V1 C11 N10 SING N N 22 2V1 C35 C33 SING Y N 23 2V1 C37 C38 DOUB Y N 24 2V1 N10 C1 SING N N 25 2V1 O34 C32 DOUB N N 26 2V1 C33 C39 DOUB Y N 27 2V1 C33 C32 SING N N 28 2V1 C38 C39 SING Y N 29 2V1 C32 N31 SING N N 30 2V1 C1 N2 DOUB Y N 31 2V1 C1 C5 SING Y N 32 2V1 N2 C3 SING Y N 33 2V1 N9 C5 DOUB Y N 34 2V1 N9 C8 SING Y N 35 2V1 C5 N6 SING Y N 36 2V1 N31 C27 SING N N 37 2V1 C26 C27 DOUB Y N 38 2V1 C26 C17 SING Y N 39 2V1 C8 C7 DOUB Y N 40 2V1 C3 C17 SING N N 41 2V1 C3 C4 DOUB Y N 42 2V1 C27 C28 SING Y N 43 2V1 N6 C4 SING Y N 44 2V1 N6 C7 SING Y N 45 2V1 C17 C30 DOUB Y N 46 2V1 C28 C29 DOUB Y N 47 2V1 C30 C29 SING Y N 48 2V1 C4 H1 SING N N 49 2V1 C7 H2 SING N N 50 2V1 C8 H3 SING N N 51 2V1 N10 H4 SING N N 52 2V1 C12 H5 SING N N 53 2V1 C13 H6 SING N N 54 2V1 C15 H7 SING N N 55 2V1 C16 H8 SING N N 56 2V1 C21 H9 SING N N 57 2V1 C21 H10 SING N N 58 2V1 C22 H11 SING N N 59 2V1 C22 H12 SING N N 60 2V1 C24 H13 SING N N 61 2V1 C24 H14 SING N N 62 2V1 C25 H15 SING N N 63 2V1 C25 H16 SING N N 64 2V1 C26 H17 SING N N 65 2V1 C28 H18 SING N N 66 2V1 C29 H19 SING N N 67 2V1 C30 H20 SING N N 68 2V1 N31 H21 SING N N 69 2V1 C35 H22 SING N N 70 2V1 C36 H23 SING N N 71 2V1 C38 H24 SING N N 72 2V1 C39 H25 SING N N 73 2V1 C41 H26 SING N N 74 2V1 C41 H27 SING N N 75 2V1 C41 H28 SING N N 76 # 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 2V1 SMILES ACDLabs 12.01 "O=C(c5ccc(Nc4nc(c2cccc(NC(=O)c1ccc(cc1)S(=O)(=O)C)c2)cn3ccnc34)cc5)N6CCOCC6" 2V1 InChI InChI 1.03 "InChI=1S/C31H28N6O5S/c1-43(40,41)26-11-7-21(8-12-26)30(38)34-25-4-2-3-23(19-25)27-20-37-14-13-32-29(37)28(35-27)33-24-9-5-22(6-10-24)31(39)36-15-17-42-18-16-36/h2-14,19-20H,15-18H2,1H3,(H,33,35)(H,34,38)" 2V1 InChIKey InChI 1.03 LFFYDKBUCGOOED-UHFFFAOYSA-N 2V1 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3" 2V1 SMILES CACTVS 3.385 "C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3" 2V1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6" 2V1 SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6" # 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 2V1 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide" 2V1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-methylsulfonyl-N-[3-[8-[(4-morpholin-4-ylcarbonylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]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 2V1 "Create component" 2014-02-19 RCSB 2V1 "Initial release" 2014-05-14 RCSB #