data_XIN # _chem_comp.id XIN _chem_comp.name "methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H33 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 539.625 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XIN _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 3C7Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 XIN C1 C1 C 0 1 N N N 21.331 64.474 30.745 -3.176 1.083 -0.773 C1 XIN 1 XIN C2 C2 C 0 1 Y N N 20.976 63.132 31.193 -4.422 0.405 -0.367 C2 XIN 2 XIN C3 C3 C 0 1 N N N 20.803 65.358 29.883 -1.958 0.486 -1.084 C3 XIN 3 XIN C4 C4 C 0 1 N N N 22.580 64.802 31.479 -3.478 2.470 -0.788 C4 XIN 4 XIN C5 C5 C 0 1 Y N N 21.951 62.753 32.092 -5.369 1.422 -0.163 C5 XIN 5 XIN C6 C6 C 0 1 Y N N 19.951 62.280 30.927 -4.767 -0.932 -0.175 C6 XIN 6 XIN C7 C7 C 0 1 Y N N 19.567 65.043 29.184 -1.774 -0.963 -0.880 C7 XIN 7 XIN C11 C11 C 0 1 Y N N 21.946 61.536 32.728 -6.653 1.084 0.231 C11 XIN 8 XIN C12 C12 C 0 1 Y N N 19.925 61.047 31.541 -6.034 -1.261 0.214 C12 XIN 9 XIN C15 C15 C 0 1 Y N N 21.095 67.649 28.855 0.293 1.291 -0.904 C15 XIN 10 XIN C16 C16 C 0 1 Y N N 20.897 60.657 32.446 -6.989 -0.258 0.420 C16 XIN 11 XIN C17 C17 C 0 1 Y N N 17.227 64.633 29.323 -1.886 -2.895 0.545 C17 XIN 12 XIN C18 C18 C 0 1 Y N N 18.321 64.641 27.225 -1.135 -3.120 -1.725 C18 XIN 13 XIN C19 C19 C 0 1 Y N N 22.155 68.459 28.788 1.380 1.936 -1.480 C19 XIN 14 XIN C21 C21 C 0 1 N N N 20.849 59.301 33.055 -8.355 -0.620 0.839 C21 XIN 15 XIN C23 C23 C 0 1 Y N N 22.134 69.617 28.056 2.586 1.988 -0.810 C23 XIN 16 XIN C24 C24 C 0 1 Y N N 19.946 69.196 27.365 1.625 0.748 1.015 C24 XIN 17 XIN O25 O25 O 0 1 N N N 21.908 58.977 33.775 -8.683 -1.915 1.023 O25 XIN 18 XIN O26 O26 O 0 1 N N N 19.991 58.537 32.849 -9.186 0.248 1.020 O26 XIN 19 XIN C27 C27 C 0 1 Y N N 21.045 70.031 27.333 2.712 1.394 0.439 C27 XIN 20 XIN C30 C30 C 0 1 N N N 20.656 72.428 27.138 5.034 0.888 0.572 C30 XIN 21 XIN C31 C31 C 0 1 N N N 21.866 71.330 25.376 4.022 2.107 2.423 C31 XIN 22 XIN C32 C32 C 0 1 N N N 20.199 72.399 28.600 6.321 0.835 1.355 C32 XIN 23 XIN C35 C35 C 0 1 N N N 19.604 74.066 30.200 8.681 0.322 1.173 C35 XIN 24 XIN C36 C36 C 0 1 N N N 21.829 73.387 30.125 7.036 -1.231 0.313 C36 XIN 25 XIN C37 C37 C 0 1 N N N 19.935 75.422 30.797 9.743 -0.298 0.262 C37 XIN 26 XIN C38 C38 C 0 1 N N N 22.246 74.744 30.679 8.099 -1.851 -0.598 C38 XIN 27 XIN C40 C40 C 0 1 N N N 21.602 76.750 31.751 10.459 -2.363 -0.780 C40 XIN 28 XIN O33 O33 O 0 1 N N N 20.659 73.441 26.505 4.987 0.429 -0.549 O33 XIN 29 XIN N34 N34 N 0 1 N N N 20.653 73.570 29.327 7.360 0.183 0.545 N34 XIN 30 XIN N39 N39 N 0 1 N N N 21.212 75.392 31.470 9.420 -1.712 0.030 N39 XIN 31 XIN N29 N29 N 0 1 N N N 21.143 71.258 26.625 3.936 1.446 1.119 N29 XIN 32 XIN C20 C20 C 0 1 Y N N 19.994 68.021 28.117 0.419 0.697 0.345 C20 XIN 33 XIN N8 N8 N 0 1 N N N 21.355 66.572 29.629 -0.931 1.243 -1.580 N8 XIN 34 XIN C14 C14 C 0 1 Y N N 19.514 64.925 27.820 -1.306 -1.766 -1.924 C14 XIN 35 XIN C22 C22 C 0 1 Y N N 17.177 64.478 27.965 -1.427 -3.684 -0.495 C22 XIN 36 XIN C13 C13 C 0 1 Y N N 18.416 64.918 29.922 -2.061 -1.539 0.361 C13 XIN 37 XIN C28 C28 C 0 1 N N N 21.824 57.666 34.235 -10.046 -2.197 1.436 C28 XIN 38 XIN N9 N9 N 0 1 N N N 22.873 63.730 32.223 -4.762 2.642 -0.432 N9 XIN 39 XIN O10 O10 O 0 1 N N N 23.197 65.769 31.404 -2.698 3.362 -1.076 O10 XIN 40 XIN H6 H6 H 0 1 N N N 19.166 62.566 30.242 -4.033 -1.708 -0.334 H6 XIN 41 XIN H11 H11 H 0 1 N N N 22.727 61.267 33.423 -7.391 1.856 0.392 H11 XIN 42 XIN H12 H12 H 0 1 N N N 19.121 60.364 31.309 -6.300 -2.297 0.362 H12 XIN 43 XIN H17 H17 H 0 1 N N N 16.330 64.530 29.916 -2.112 -3.342 1.502 H17 XIN 44 XIN H18 H18 H 0 1 N N N 18.275 64.542 26.150 -0.774 -3.741 -2.531 H18 XIN 45 XIN H19 H19 H 0 1 N N N 23.053 68.194 29.326 1.282 2.398 -2.451 H19 XIN 46 XIN H23 H23 H 0 1 N N N 23.020 70.235 28.048 3.431 2.490 -1.257 H23 XIN 47 XIN H24 H24 H 0 1 N N N 19.054 69.450 26.811 1.724 0.287 1.986 H24 XIN 48 XIN H31 H31 H 0 1 N N N 21.152 71.348 24.539 3.823 1.381 3.212 H31 XIN 49 XIN H31A H31A H 0 0 N N N 22.476 72.245 25.358 5.021 2.522 2.555 H31A XIN 50 XIN H31B H31B H 0 0 N N N 22.520 70.451 25.280 3.286 2.909 2.473 H31B XIN 51 XIN H32 H32 H 0 1 N N N 19.100 72.371 28.626 6.637 1.847 1.604 H32 XIN 52 XIN H32A H32A H 0 0 N N N 20.631 71.508 29.078 6.165 0.266 2.272 H32A XIN 53 XIN H35 H35 H 0 1 N N N 19.467 73.348 31.022 8.682 -0.190 2.135 H35 XIN 54 XIN H35A H35A H 0 0 N N N 18.691 74.179 29.597 8.903 1.379 1.324 H35A XIN 55 XIN H36 H36 H 0 1 N N N 22.639 72.970 29.508 6.059 -1.307 -0.164 H36 XIN 56 XIN H36A H36A H 0 0 N N N 21.623 72.688 30.949 7.019 -1.762 1.265 H36A XIN 57 XIN H37 H37 H 0 1 N N N 19.973 76.168 29.990 9.761 0.233 -0.690 H37 XIN 58 XIN H37A H37A H 0 0 N N N 19.157 75.683 31.530 10.720 -0.221 0.739 H37A XIN 59 XIN H38 H38 H 0 1 N N N 23.126 74.595 31.322 7.877 -2.908 -0.748 H38 XIN 60 XIN H38A H38A H 0 0 N N N 22.454 75.397 29.818 8.097 -1.339 -1.560 H38A XIN 61 XIN H40 H40 H 0 1 N N N 21.701 76.886 32.838 11.415 -2.304 -0.259 H40 XIN 62 XIN H40A H40A H 0 0 N N N 22.566 76.962 31.265 10.195 -3.409 -0.936 H40A XIN 63 XIN H40B H40B H 0 0 N N N 20.836 77.439 31.364 10.537 -1.860 -1.743 H40B XIN 64 XIN H20 H20 H 0 1 N N N 19.129 67.375 28.120 -0.426 0.194 0.793 H20 XIN 65 XIN HN8 HN8 H 0 1 N N N 22.188 66.707 30.165 -1.051 1.747 -2.400 HN8 XIN 66 XIN H14 H14 H 0 1 N N N 20.405 65.055 27.224 -1.078 -1.327 -2.884 H14 XIN 67 XIN H22 H22 H 0 1 N N N 16.245 64.229 27.479 -1.291 -4.745 -0.345 H22 XIN 68 XIN H13 H13 H 0 1 N N N 18.454 65.048 30.994 -2.419 -0.924 1.173 H13 XIN 69 XIN H28 H28 H 0 1 N N N 21.802 56.977 33.378 -10.176 -3.274 1.547 H28 XIN 70 XIN H28A H28A H 0 0 N N N 22.698 57.441 34.863 -10.246 -1.707 2.388 H28A XIN 71 XIN H28B H28B H 0 0 N N N 20.905 57.544 34.827 -10.739 -1.824 0.682 H28B XIN 72 XIN HN9 HN9 H 0 1 N N N 23.681 63.660 32.808 -5.204 3.503 -0.368 HN9 XIN 73 # 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 XIN C1 C2 SING N N 1 XIN C1 C3 DOUB N Z 2 XIN C1 C4 SING N N 3 XIN C2 C5 DOUB Y N 4 XIN C2 C6 SING Y N 5 XIN C3 C7 SING N N 6 XIN C3 N8 SING N N 7 XIN C4 N9 SING N N 8 XIN C4 O10 DOUB N N 9 XIN C5 C11 SING Y N 10 XIN C5 N9 SING N N 11 XIN C6 C12 DOUB Y N 12 XIN C7 C14 DOUB Y N 13 XIN C7 C13 SING Y N 14 XIN C11 C16 DOUB Y N 15 XIN C12 C16 SING Y N 16 XIN C15 C19 DOUB Y N 17 XIN C15 C20 SING Y N 18 XIN C15 N8 SING N N 19 XIN C16 C21 SING N N 20 XIN C17 C22 SING Y N 21 XIN C17 C13 DOUB Y N 22 XIN C18 C14 SING Y N 23 XIN C18 C22 DOUB Y N 24 XIN C19 C23 SING Y N 25 XIN C21 O25 SING N N 26 XIN C21 O26 DOUB N N 27 XIN C23 C27 DOUB Y N 28 XIN C24 C27 SING Y N 29 XIN C24 C20 DOUB Y N 30 XIN O25 C28 SING N N 31 XIN C27 N29 SING N N 32 XIN C30 C32 SING N N 33 XIN C30 O33 DOUB N N 34 XIN C30 N29 SING N N 35 XIN C31 N29 SING N N 36 XIN C32 N34 SING N N 37 XIN C35 C37 SING N N 38 XIN C35 N34 SING N N 39 XIN C36 C38 SING N N 40 XIN C36 N34 SING N N 41 XIN C37 N39 SING N N 42 XIN C38 N39 SING N N 43 XIN C40 N39 SING N N 44 XIN C6 H6 SING N N 45 XIN C11 H11 SING N N 46 XIN C12 H12 SING N N 47 XIN C17 H17 SING N N 48 XIN C18 H18 SING N N 49 XIN C19 H19 SING N N 50 XIN C23 H23 SING N N 51 XIN C24 H24 SING N N 52 XIN C31 H31 SING N N 53 XIN C31 H31A SING N N 54 XIN C31 H31B SING N N 55 XIN C32 H32 SING N N 56 XIN C32 H32A SING N N 57 XIN C35 H35 SING N N 58 XIN C35 H35A SING N N 59 XIN C36 H36 SING N N 60 XIN C36 H36A SING N N 61 XIN C37 H37 SING N N 62 XIN C37 H37A SING N N 63 XIN C38 H38 SING N N 64 XIN C38 H38A SING N N 65 XIN C40 H40 SING N N 66 XIN C40 H40A SING N N 67 XIN C40 H40B SING N N 68 XIN C20 H20 SING N N 69 XIN N8 HN8 SING N N 70 XIN C14 H14 SING N N 71 XIN C22 H22 SING N N 72 XIN C13 H13 SING N N 73 XIN C28 H28 SING N N 74 XIN C28 H28A SING N N 75 XIN C28 H28B SING N N 76 XIN N9 HN9 SING N N 77 # 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 XIN SMILES ACDLabs 10.04 "O=C(OC)c1cc2c(cc1)/C(C(=O)N2)=C(\c3ccccc3)Nc4ccc(cc4)N(C(=O)CN5CCN(C)CC5)C" XIN SMILES_CANONICAL CACTVS 3.341 "COC(=O)c1ccc\2c(NC(=O)C\2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)/c5ccccc5)c1" XIN SMILES CACTVS 3.341 "COC(=O)c1ccc2c(NC(=O)C2=C(Nc3ccc(cc3)N(C)C(=O)CN4CCN(C)CC4)c5ccccc5)c1" XIN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(cc4NC3=O)C(=O)OC)/c5ccccc5" XIN SMILES "OpenEye OEToolkits" 1.5.0 "CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)NC(=C3c4ccc(cc4NC3=O)C(=O)OC)c5ccccc5" XIN InChI InChI 1.03 "InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-" XIN InChIKey InChI 1.03 XZXHXSATPCNXJR-ZIADKAODSA-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 XIN "SYSTEMATIC NAME" ACDLabs 10.04 "methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate" XIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (3Z)-3-[[[4-[methyl-[2-(4-methylpiperazin-1-yl)ethanoyl]amino]phenyl]amino]-phenyl-methylidene]-2-oxo-1H-indole-6-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XIN "Create component" 2008-02-20 PDBJ XIN "Modify aromatic_flag" 2011-06-04 RCSB XIN "Modify descriptor" 2011-06-04 RCSB #