data_IXH # _chem_comp.id IXH _chem_comp.name "8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H31 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-03 _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 509.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IXH _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 3BEA _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 IXH C1 C1 C 0 1 N N N -0.569 33.661 5.679 -8.384 -1.920 1.777 C1 IXH 1 IXH C2 C2 C 0 1 N N S 0.343 33.746 6.897 -7.983 -0.601 1.113 C2 IXH 2 IXH C3 C3 C 0 1 N N N 1.455 32.654 6.831 -6.458 -0.519 1.021 C3 IXH 3 IXH C4 C4 C 0 1 N N N 2.960 34.130 8.116 -6.650 0.793 -1.004 C4 IXH 4 IXH C5 C5 C 0 1 N N R 1.842 35.210 8.172 -8.176 0.711 -0.912 C5 IXH 5 IXH C6 C6 C 0 1 N N N 2.449 36.610 8.246 -8.774 0.734 -2.320 C6 IXH 6 IXH C7 C7 C 0 1 Y N N 3.260 31.742 8.236 -4.685 0.875 0.309 C7 IXH 7 IXH C8 C8 C 0 1 Y N N 3.795 30.908 7.195 -3.870 -0.103 0.863 C8 IXH 8 IXH C9 C9 C 0 1 Y N N 4.732 29.866 7.477 -2.497 0.037 0.819 C9 IXH 9 IXH C10 C10 C 0 1 Y N N 5.183 29.612 8.807 -1.931 1.157 0.223 C10 IXH 10 IXH C11 C11 C 0 1 Y N N 4.657 30.429 9.837 -2.747 2.135 -0.331 C11 IXH 11 IXH C12 C12 C 0 1 Y N N 3.723 31.465 9.561 -4.120 1.995 -0.288 C12 IXH 12 IXH C13 C13 C 0 1 Y N N 6.629 27.498 8.558 0.266 0.184 0.059 C13 IXH 13 IXH C14 C14 C 0 1 Y N N 7.876 25.536 8.508 0.420 -2.098 -0.244 C14 IXH 14 IXH C15 C15 C 0 1 Y N N 7.586 25.315 7.160 1.810 -1.985 -0.179 C15 IXH 15 IXH C16 C16 C 0 1 N N N 8.099 24.145 6.406 2.693 -3.153 -0.305 C16 IXH 16 IXH C17 C17 C 0 1 N N N 7.715 24.020 4.953 4.144 -2.908 -0.221 C17 IXH 17 IXH C18 C18 C 0 1 N N N 6.925 25.002 4.445 4.592 -1.619 -0.031 C18 IXH 18 IXH C19 C19 C 0 1 Y N N 5.620 27.093 4.441 4.288 0.703 0.272 C19 IXH 19 IXH C20 C20 C 0 1 Y N N 4.213 27.246 4.698 4.942 1.013 1.457 C20 IXH 20 IXH C21 C21 C 0 1 Y N N 3.435 28.224 3.997 5.470 2.275 1.640 C21 IXH 21 IXH C22 C22 C 0 1 Y N N 4.069 29.040 3.039 5.350 3.234 0.647 C22 IXH 22 IXH C23 C23 C 0 1 N N N 3.466 30.121 2.192 5.836 4.667 0.607 C23 IXH 23 IXH C24 C24 C 0 1 N N N 4.536 30.289 1.098 5.036 5.333 -0.533 C24 IXH 24 IXH C25 C25 C 0 1 N N N 5.887 29.878 1.715 4.703 4.135 -1.447 C25 IXH 25 IXH C26 C26 C 0 1 Y N N 5.450 28.904 2.767 4.699 2.928 -0.534 C26 IXH 26 IXH C27 C27 C 0 1 Y N N 6.234 27.948 3.450 4.173 1.662 -0.724 C27 IXH 27 IXH C28 C28 C 0 1 Y N N 6.771 26.282 6.543 2.386 -0.713 0.009 C28 IXH 28 IXH C29 C29 C 0 1 N N N 8.140 22.919 4.041 5.099 -4.022 -0.337 C29 IXH 29 IXH N1 N1 N 0 1 N N N 2.328 32.786 8.030 -6.077 0.730 0.347 N1 IXH 30 IXH N2 N2 N 0 1 Y N N 7.410 26.609 9.213 -0.307 -1.001 -0.122 N2 IXH 31 IXH N3 N3 N 0 1 N N N 6.428 26.128 5.134 3.751 -0.576 0.081 N3 IXH 32 IXH N4 N4 N 0 1 Y N N 6.309 27.351 7.253 1.580 0.337 0.122 N4 IXH 33 IXH N5 N5 N 0 1 N N N 6.086 28.603 9.181 -0.539 1.299 0.180 N5 IXH 34 IXH N6 N6 N 0 1 N N N 0.940 35.125 6.974 -8.557 -0.539 -0.239 N6 IXH 35 IXH N7 N7 N 0 1 N N N 8.949 21.960 4.581 4.658 -5.258 -0.641 N7 IXH 36 IXH O1 O1 O 0 1 N N N 8.812 23.317 6.972 2.246 -4.274 -0.472 O1 IXH 37 IXH O2 O2 O 0 1 N N N 7.800 22.860 2.860 6.286 -3.826 -0.158 O2 IXH 38 IXH H1 H1 H 0 1 N N N -1.619 33.641 6.007 -7.957 -1.966 2.779 H1 IXH 39 IXH H1A H1A H 0 1 N N N -0.403 34.537 5.035 -9.471 -1.978 1.842 H1A IXH 40 IXH H1B H1B H 0 1 N N N -0.343 32.744 5.116 -8.011 -2.754 1.184 H1B IXH 41 IXH H2 H2 H 0 1 N N N -0.246 33.561 7.807 -8.357 0.234 1.706 H2 IXH 42 IXH H3 H3 H 0 1 N N N 0.994 31.655 6.816 -6.031 -0.536 2.024 H3 IXH 43 IXH H3A H3A H 0 1 N N N 2.053 32.784 5.917 -6.081 -1.368 0.451 H3A IXH 44 IXH H4 H4 H 0 1 N N N 3.593 34.298 7.232 -6.276 -0.042 -1.597 H4 IXH 45 IXH H4A H4A H 0 1 N N N 3.583 34.191 9.021 -6.364 1.732 -1.478 H4A IXH 46 IXH H5 H5 H 0 1 N N N 1.247 35.019 9.078 -8.552 1.561 -0.343 H5 IXH 47 IXH H6 H6 H 0 1 N N N 2.595 36.892 9.299 -8.398 -0.116 -2.889 H6 IXH 48 IXH H6A H6A H 0 1 N N N 3.419 36.617 7.727 -9.860 0.676 -2.255 H6A IXH 49 IXH H6B H6B H 0 1 N N N 1.770 37.330 7.765 -8.490 1.660 -2.820 H6B IXH 50 IXH H8 H8 H 0 1 N N N 3.481 31.073 6.175 -4.309 -0.973 1.327 H8 IXH 51 IXH H9 H9 H 0 1 N N N 5.107 29.258 6.667 -1.862 -0.724 1.250 H9 IXH 52 IXH H11 H11 H 0 1 N N N 4.973 30.261 10.856 -2.307 3.006 -0.794 H11 IXH 53 IXH H12 H12 H 0 1 N N N 3.350 32.063 10.379 -4.754 2.755 -0.719 H12 IXH 54 IXH H14 H14 H 0 1 N N N 8.502 24.820 9.020 -0.051 -3.059 -0.391 H14 IXH 55 IXH H18 H18 H 0 1 N N N 6.649 24.911 3.405 5.655 -1.440 0.032 H18 IXH 56 IXH H20 H20 H 0 1 N N N 3.735 26.613 5.431 5.038 0.269 2.234 H20 IXH 57 IXH H21 H21 H 0 1 N N N 2.380 28.334 4.200 5.978 2.516 2.562 H21 IXH 58 IXH H23 H23 H 0 1 N N N 2.490 29.828 1.777 5.628 5.164 1.554 H23 IXH 59 IXH H23A H23A H 0 0 N N N 3.245 31.047 2.743 6.903 4.699 0.390 H23A IXH 60 IXH H24 H24 H 0 1 N N N 4.301 29.649 0.235 4.125 5.793 -0.150 H24 IXH 61 IXH H24A H24A H 0 0 N N N 4.570 31.330 0.743 5.648 6.064 -1.061 H24A IXH 62 IXH H25 H25 H 0 1 N N N 6.560 29.418 0.976 3.721 4.267 -1.903 H25 IXH 63 IXH H25A H25A H 0 0 N N N 6.474 30.722 2.106 5.466 4.023 -2.218 H25A IXH 64 IXH H27 H27 H 0 1 N N N 7.288 27.856 3.233 3.671 1.421 -1.649 H27 IXH 65 IXH HN5 HN5 H 0 1 N N N 6.412 28.711 10.120 -0.140 2.182 0.236 HN5 IXH 66 IXH HN6 HN6 H 0 1 N N N 1.468 35.307 6.145 -8.283 -1.342 -0.785 HN6 IXH 67 IXH HN7 HN7 H 0 1 N N N 9.132 22.157 5.544 3.723 -5.400 -0.857 HN7 IXH 68 IXH HN7A HN7A H 0 0 N N N 9.308 21.171 4.083 5.275 -6.006 -0.646 HN7A IXH 69 # 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 IXH C1 C2 SING N N 1 IXH C1 H1 SING N N 2 IXH C1 H1A SING N N 3 IXH C1 H1B SING N N 4 IXH C2 C3 SING N N 5 IXH C2 N6 SING N N 6 IXH C2 H2 SING N N 7 IXH C3 N1 SING N N 8 IXH C3 H3 SING N N 9 IXH C3 H3A SING N N 10 IXH C4 C5 SING N N 11 IXH N1 C4 SING N N 12 IXH C4 H4 SING N N 13 IXH C4 H4A SING N N 14 IXH C5 C6 SING N N 15 IXH N6 C5 SING N N 16 IXH C5 H5 SING N N 17 IXH C6 H6 SING N N 18 IXH C6 H6A SING N N 19 IXH C6 H6B SING N N 20 IXH C8 C7 DOUB Y N 21 IXH N1 C7 SING N N 22 IXH C7 C12 SING Y N 23 IXH C8 C9 SING Y N 24 IXH C8 H8 SING N N 25 IXH C9 C10 DOUB Y N 26 IXH C9 H9 SING N N 27 IXH C10 N5 SING N N 28 IXH C10 C11 SING Y N 29 IXH C12 C11 DOUB Y N 30 IXH C11 H11 SING N N 31 IXH C12 H12 SING N N 32 IXH N4 C13 DOUB Y N 33 IXH C13 N5 SING N N 34 IXH C13 N2 SING Y N 35 IXH C15 C14 SING Y N 36 IXH C14 N2 DOUB Y N 37 IXH C14 H14 SING N N 38 IXH C16 C15 SING N N 39 IXH C28 C15 DOUB Y N 40 IXH C17 C16 SING N N 41 IXH C16 O1 DOUB N N 42 IXH C29 C17 SING N N 43 IXH C18 C17 DOUB N N 44 IXH C18 N3 SING N N 45 IXH C18 H18 SING N N 46 IXH C27 C19 DOUB Y N 47 IXH C19 C20 SING Y N 48 IXH C19 N3 SING N N 49 IXH C21 C20 DOUB Y N 50 IXH C20 H20 SING N N 51 IXH C22 C21 SING Y N 52 IXH C21 H21 SING N N 53 IXH C23 C22 SING N N 54 IXH C26 C22 DOUB Y N 55 IXH C24 C23 SING N N 56 IXH C23 H23 SING N N 57 IXH C23 H23A SING N N 58 IXH C24 C25 SING N N 59 IXH C24 H24 SING N N 60 IXH C24 H24A SING N N 61 IXH C25 C26 SING N N 62 IXH C25 H25 SING N N 63 IXH C25 H25A SING N N 64 IXH C26 C27 SING Y N 65 IXH C27 H27 SING N N 66 IXH N3 C28 SING N N 67 IXH C28 N4 SING Y N 68 IXH O2 C29 DOUB N N 69 IXH C29 N7 SING N N 70 IXH N5 HN5 SING N N 71 IXH N6 HN6 SING N N 72 IXH N7 HN7 SING N N 73 IXH N7 HN7A SING N N 74 # 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 IXH SMILES ACDLabs 10.04 "O=C(N)C4=CN(c1cc2c(cc1)CCC2)c3nc(ncc3C4=O)Nc5ccc(cc5)N6CC(NC(C6)C)C" IXH SMILES_CANONICAL CACTVS 3.341 "C[C@H]1CN(C[C@@H](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3)C(N)=O)cc2" IXH SMILES CACTVS 3.341 "C[CH]1CN(C[CH](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3)C(N)=O)cc2" IXH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1CN(C[C@H](N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc6c(c5)CCC6" IXH SMILES "OpenEye OEToolkits" 1.5.0 "CC1CN(CC(N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc6c(c5)CCC6" IXH InChI InChI 1.03 "InChI=1S/C29H31N7O2/c1-17-14-35(15-18(2)32-17)22-10-7-21(8-11-22)33-29-31-13-24-26(37)25(27(30)38)16-36(28(24)34-29)23-9-6-19-4-3-5-20(19)12-23/h6-13,16-18,32H,3-5,14-15H2,1-2H3,(H2,30,38)(H,31,33,34)/t17-,18+" IXH InChIKey InChI 1.03 AHBSXTVFKVCNCE-HDICACEKSA-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 IXH "SYSTEMATIC NAME" ACDLabs 10.04 "8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide" IXH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "8-(2,3-dihydro-1H-inden-5-yl)-2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]amino]-5-oxo-pyrido[6,5-d]pyrimidine-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IXH "Create component" 2007-12-03 RCSB IXH "Modify aromatic_flag" 2011-06-04 RCSB IXH "Modify descriptor" 2011-06-04 RCSB #