data_LTJ # _chem_comp.id LTJ _chem_comp.name "4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 F N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-13 _chem_comp.pdbx_modified_date 2019-03-29 _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 372.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LTJ _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 6O8I _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 LTJ C13 C1 C 0 1 N N S 22.472 -8.741 -1.298 -2.590 -0.028 -0.562 C13 LTJ 1 LTJ C18 C2 C 0 1 N N N 22.587 -12.586 -0.647 -5.875 0.505 1.259 C18 LTJ 2 LTJ C17 C3 C 0 1 N N N 21.067 -6.839 1.737 0.796 -3.032 -0.442 C17 LTJ 3 LTJ C16 C4 C 0 1 N N N 18.917 -5.936 3.839 3.540 -4.001 0.645 C16 LTJ 4 LTJ C15 C5 C 0 1 N N N 22.203 -11.125 -0.432 -4.817 -0.086 0.426 C15 LTJ 5 LTJ C19 C6 C 0 1 N N N 22.023 -13.614 -0.039 -7.032 -0.132 1.415 C19 LTJ 6 LTJ C20 C7 C 0 1 N N N 22.558 -15.010 -0.342 -8.117 0.473 2.269 C20 LTJ 7 LTJ C11 C8 C 0 1 N N N 23.233 -6.487 -2.142 -1.686 -0.222 -2.879 C11 LTJ 8 LTJ C12 C9 C 0 1 N N N 23.421 -8.007 -2.256 -2.824 0.347 -2.027 C12 LTJ 9 LTJ C1 C10 C 0 1 Y N N 19.573 -6.392 -1.182 1.087 0.296 -0.498 C1 LTJ 10 LTJ N1 N1 N 0 1 N N N 20.893 -6.900 -1.505 -0.173 -0.066 -0.959 N1 LTJ 11 LTJ C2 C11 C 0 1 Y N N 18.665 -6.130 -2.216 1.442 1.638 -0.424 C2 LTJ 12 LTJ C3 C12 C 0 1 Y N N 17.381 -5.653 -2.009 2.690 2.008 0.038 C3 LTJ 13 LTJ C4 C13 C 0 1 Y N N 16.964 -5.463 -0.704 3.614 1.040 0.438 C4 LTJ 14 LTJ C5 C14 C 0 1 Y N N 17.841 -5.736 0.339 3.271 -0.323 0.370 C5 LTJ 15 LTJ C6 C15 C 0 1 Y N N 19.170 -6.237 0.156 2.001 -0.691 -0.101 C6 LTJ 16 LTJ C7 C16 C 0 1 N N N 15.554 -4.956 -0.391 4.941 1.444 0.927 C7 LTJ 17 LTJ O1 O1 O 0 1 N N N 15.317 -4.510 0.692 5.744 0.599 1.275 O1 LTJ 18 LTJ N2 N2 N 0 1 N N N 14.527 -5.043 -1.406 5.267 2.750 0.991 N2 LTJ 19 LTJ F1 F1 F 0 1 N N N 19.014 -6.336 -3.514 0.561 2.588 -0.806 F1 LTJ 20 LTJ N3 N3 N 0 1 Y N N 17.642 -5.660 1.713 3.941 -1.479 0.681 N3 LTJ 21 LTJ C8 C17 C 0 1 Y N N 18.779 -5.986 2.317 3.144 -2.564 0.426 C8 LTJ 22 LTJ C9 C18 C 0 1 Y N N 19.638 -6.357 1.395 1.955 -2.154 -0.045 C9 LTJ 23 LTJ C10 C19 C 0 1 N N N 21.767 -6.088 -2.355 -0.350 0.319 -2.365 C10 LTJ 24 LTJ C14 C20 C 0 1 N N N 21.021 -8.346 -1.573 -1.228 0.508 -0.114 C14 LTJ 25 LTJ N4 N4 N 0 1 N N N 22.694 -10.177 -1.405 -3.644 0.561 0.268 N4 LTJ 26 LTJ O2 O2 O 0 1 N N N 21.534 -10.765 0.487 -4.999 -1.157 -0.120 O2 LTJ 27 LTJ H1 H1 H 0 1 N N N 22.718 -8.422 -0.274 -2.607 -1.113 -0.456 H1 LTJ 28 LTJ H2 H2 H 0 1 N N N 23.380 -12.795 -1.350 -5.713 1.457 1.744 H2 LTJ 29 LTJ H3 H3 H 0 1 N N N 21.748 -5.976 1.766 0.882 -3.291 -1.497 H3 LTJ 30 LTJ H4 H4 H 0 1 N N N 21.061 -7.335 2.719 0.808 -3.942 0.158 H4 LTJ 31 LTJ H5 H5 H 0 1 N N N 21.408 -7.549 0.969 -0.139 -2.497 -0.274 H5 LTJ 32 LTJ H6 H6 H 0 1 N N N 19.281 -4.943 4.142 3.268 -4.303 1.656 H6 LTJ 33 LTJ H7 H7 H 0 1 N N N 17.937 -6.125 4.302 3.022 -4.635 -0.075 H7 LTJ 34 LTJ H8 H8 H 0 1 N N N 19.632 -6.704 4.168 4.617 -4.105 0.512 H8 LTJ 35 LTJ H9 H9 H 0 1 N N N 21.206 -13.470 0.653 -7.194 -1.084 0.930 H9 LTJ 36 LTJ H10 H10 H 0 1 N N N 21.991 -15.754 0.236 -8.983 -0.188 2.278 H10 LTJ 37 LTJ H11 H11 H 0 1 N N N 22.448 -15.219 -1.416 -7.748 0.603 3.286 H11 LTJ 38 LTJ H12 H12 H 0 1 N N N 23.621 -15.063 -0.065 -8.403 1.442 1.859 H12 LTJ 39 LTJ H13 H13 H 0 1 N N N 23.853 -5.991 -2.903 -1.688 -1.310 -2.811 H13 LTJ 40 LTJ H14 H14 H 0 1 N N N 23.551 -6.161 -1.141 -1.824 0.077 -3.918 H14 LTJ 41 LTJ H15 H15 H 0 1 N N N 23.207 -8.321 -3.288 -3.773 -0.070 -2.363 H15 LTJ 42 LTJ H16 H16 H 0 1 N N N 24.460 -8.263 -2.002 -2.846 1.432 -2.127 H16 LTJ 43 LTJ H17 H17 H 0 1 N N N 16.726 -5.436 -2.840 2.953 3.054 0.090 H17 LTJ 44 LTJ H18 H18 H 0 1 N N N 13.599 -4.727 -1.207 4.627 3.424 0.714 H18 LTJ 45 LTJ H19 H19 H 0 1 N N N 14.745 -5.419 -2.307 6.142 3.016 1.314 H19 LTJ 46 LTJ H20 H20 H 0 1 N N N 16.789 -5.404 2.168 4.845 -1.522 1.029 H20 LTJ 47 LTJ H21 H21 H 0 1 N N N 21.639 -5.026 -2.099 0.464 -0.095 -2.960 H21 LTJ 48 LTJ H22 H22 H 0 1 N N N 21.497 -6.246 -3.410 -0.343 1.406 -2.447 H22 LTJ 49 LTJ H23 H23 H 0 1 N N N 20.366 -8.808 -0.820 -1.217 1.594 -0.207 H23 LTJ 50 LTJ H24 H24 H 0 1 N N N 20.730 -8.693 -2.575 -1.052 0.230 0.925 H24 LTJ 51 LTJ H25 H25 H 0 1 N N N 23.210 -10.522 -2.189 -3.499 1.415 0.703 H25 LTJ 52 # # 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 LTJ F1 C2 SING N N 1 LTJ C10 C11 SING N N 2 LTJ C10 N1 SING N N 3 LTJ C12 C11 SING N N 4 LTJ C12 C13 SING N N 5 LTJ C2 C3 DOUB Y N 6 LTJ C2 C1 SING Y N 7 LTJ C3 C4 SING Y N 8 LTJ C14 N1 SING N N 9 LTJ C14 C13 SING N N 10 LTJ N1 C1 SING N N 11 LTJ N2 C7 SING N N 12 LTJ N4 C13 SING N N 13 LTJ N4 C15 SING N N 14 LTJ C1 C6 DOUB Y N 15 LTJ C4 C7 SING N N 16 LTJ C4 C5 DOUB Y N 17 LTJ C18 C15 SING N N 18 LTJ C18 C19 DOUB N E 19 LTJ C15 O2 DOUB N N 20 LTJ C7 O1 DOUB N N 21 LTJ C20 C19 SING N N 22 LTJ C6 C5 SING Y N 23 LTJ C6 C9 SING Y N 24 LTJ C5 N3 SING Y N 25 LTJ C9 C17 SING N N 26 LTJ C9 C8 DOUB Y N 27 LTJ N3 C8 SING Y N 28 LTJ C8 C16 SING N N 29 LTJ C13 H1 SING N N 30 LTJ C18 H2 SING N N 31 LTJ C17 H3 SING N N 32 LTJ C17 H4 SING N N 33 LTJ C17 H5 SING N N 34 LTJ C16 H6 SING N N 35 LTJ C16 H7 SING N N 36 LTJ C16 H8 SING N N 37 LTJ C19 H9 SING N N 38 LTJ C20 H10 SING N N 39 LTJ C20 H11 SING N N 40 LTJ C20 H12 SING N N 41 LTJ C11 H13 SING N N 42 LTJ C11 H14 SING N N 43 LTJ C12 H15 SING N N 44 LTJ C12 H16 SING N N 45 LTJ C3 H17 SING N N 46 LTJ N2 H18 SING N N 47 LTJ N2 H19 SING N N 48 LTJ N3 H20 SING N N 49 LTJ C10 H21 SING N N 50 LTJ C10 H22 SING N N 51 LTJ C14 H23 SING N N 52 LTJ C14 H24 SING N N 53 LTJ N4 H25 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 LTJ SMILES ACDLabs 12.01 "C3(CCCN(c1c2c(c(cc1F)C(=O)N)nc(C)c2C)C3)NC(C=[C@H]C)=O" LTJ InChI InChI 1.03 "InChI=1S/C20H25FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h4,6,9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/b6-4+/t13-/m0/s1" LTJ InChIKey InChI 1.03 BCSXUDNOTSZTNK-BPJJOFIESA-N LTJ SMILES_CANONICAL CACTVS 3.385 "C/C=C/C(=O)N[C@H]1CCCN(C1)c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23" LTJ SMILES CACTVS 3.385 "CC=CC(=O)N[CH]1CCCN(C1)c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23" LTJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C/C(=O)N[C@H]1CCCN(C1)c2c(cc(c3c2c(c([nH]3)C)C)C(=O)N)F" LTJ SMILES "OpenEye OEToolkits" 2.0.7 "CC=CC(=O)NC1CCCN(C1)c2c(cc(c3c2c(c([nH]3)C)C)C(=O)N)F" # # 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 LTJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide" LTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3~{S})-3-[[(~{E})-but-2-enoyl]amino]piperidin-1-yl]-5-fluoranyl-2,3-dimethyl-1~{H}-indole-7-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 LTJ "Create component" 2019-03-13 RCSB LTJ "Modify formula" 2019-03-13 RCSB LTJ "Initial release" 2019-04-03 RCSB ##