data_MJU # _chem_comp.id MJU _chem_comp.name "(3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 N8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-23 _chem_comp.pdbx_modified_date 2014-01-10 _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 414.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MJU _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 4KTN _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 MJU N19 N19 N 0 1 N N N -6.175 -4.105 -16.967 4.623 -3.880 1.029 N19 MJU 1 MJU C17 C17 C 0 1 N N S -6.547 -4.166 -15.565 5.049 -2.503 0.747 C17 MJU 2 MJU C16 C16 C 0 1 N N N -7.129 -2.833 -15.100 5.248 -2.304 -0.773 C16 MJU 3 MJU C15 C15 C 0 1 N N N -8.348 -3.145 -14.237 3.907 -1.669 -1.218 C15 MJU 4 MJU C18 C18 C 0 1 N N N -7.601 -5.249 -15.320 3.940 -1.509 1.141 C18 MJU 5 MJU N14 N14 N 0 1 N N N -8.664 -4.510 -14.636 3.562 -0.773 -0.085 N14 MJU 6 MJU C10 C10 C 0 1 Y N N -9.956 -5.059 -14.507 2.212 -0.470 -0.085 C10 MJU 7 MJU C7 C7 C 0 1 Y N N -11.071 -4.540 -13.641 1.778 0.862 -0.065 C7 MJU 8 MJU C3 C3 C 0 1 Y N N -11.243 -3.456 -12.650 2.455 2.167 -0.042 C3 MJU 9 MJU C4 C4 C 0 1 Y N N -10.378 -2.471 -12.167 3.792 2.559 -0.030 C4 MJU 10 MJU C5 C5 C 0 1 Y N N -10.876 -1.568 -11.206 4.113 3.899 -0.007 C5 MJU 11 MJU C6 C6 C 0 1 Y N N -12.194 -1.643 -10.736 3.112 4.857 0.004 C6 MJU 12 MJU C1 C1 C 0 1 Y N N -13.085 -2.619 -11.208 1.784 4.484 -0.008 C1 MJU 13 MJU N11 N11 N 0 1 Y N N -10.268 -6.133 -15.287 1.299 -1.437 -0.109 N11 MJU 14 MJU C12 C12 C 0 1 Y N N -11.492 -6.736 -15.277 0.004 -1.149 -0.109 C12 MJU 15 MJU N13 N13 N 0 1 Y N N -12.515 -6.293 -14.517 -0.446 0.095 -0.086 N13 MJU 16 MJU C8 C8 C 0 1 Y N N -12.374 -5.232 -13.684 0.399 1.125 -0.067 C8 MJU 17 MJU N9 N9 N 0 1 Y N N -13.217 -4.591 -12.816 0.217 2.486 -0.042 N9 MJU 18 MJU C2 C2 C 0 1 Y N N -12.638 -3.545 -12.160 1.440 3.137 -0.031 C2 MJU 19 MJU S20 S20 S 0 1 N N N -11.799 -8.098 -16.233 -1.159 -2.473 -0.142 S20 MJU 20 MJU C21 C21 C 0 1 Y N N -10.527 -8.484 -17.281 -2.658 -1.559 -0.293 C21 MJU 21 MJU C26 C26 C 0 1 Y N N -9.865 -7.463 -17.971 -3.208 -1.311 -1.558 C26 MJU 22 MJU N25 N25 N 0 1 Y N N -8.861 -7.715 -18.827 -4.320 -0.635 -1.702 N25 MJU 23 MJU C24 C24 C 0 1 Y N N -8.460 -8.987 -19.056 -4.986 -0.148 -0.650 C24 MJU 24 MJU N27 N27 N 0 1 Y N N -7.452 -9.265 -19.916 -6.122 0.540 -0.818 N27 MJU 25 MJU C28 C28 C 0 1 Y N N -7.076 -10.538 -20.122 -6.762 1.010 0.228 C28 MJU 26 MJU C29 C29 C 0 1 Y N N -7.710 -11.597 -19.465 -6.274 0.802 1.519 C29 MJU 27 MJU N30 N30 N 0 1 Y N N -8.719 -11.374 -18.602 -5.161 0.130 1.712 N30 MJU 28 MJU C23 C23 C 0 1 Y N N -9.136 -10.110 -18.351 -4.492 -0.358 0.663 C23 MJU 29 MJU C22 C22 C 0 1 Y N N -10.174 -9.824 -17.467 -3.301 -1.087 0.836 C22 MJU 30 MJU H1 H1 H 0 1 N N N -5.487 -3.391 -17.099 5.342 -4.540 0.775 H1 MJU 31 MJU H2 H2 H 0 1 N N N -5.799 -4.987 -17.251 4.361 -3.986 1.998 H2 MJU 32 MJU H4 H4 H 0 1 N N N -5.660 -4.395 -14.956 5.969 -2.275 1.284 H4 MJU 33 MJU H5 H5 H 0 1 N N N -6.382 -2.282 -14.510 6.079 -1.626 -0.967 H5 MJU 34 MJU H6 H6 H 0 1 N N N -7.428 -2.229 -15.970 5.405 -3.261 -1.270 H6 MJU 35 MJU H7 H7 H 0 1 N N N -8.104 -3.089 -13.166 4.038 -1.095 -2.136 H7 MJU 36 MJU H8 H8 H 0 1 N N N -9.180 -2.461 -14.460 3.144 -2.436 -1.351 H8 MJU 37 MJU H9 H9 H 0 1 N N N -7.960 -5.675 -16.268 3.078 -2.050 1.530 H9 MJU 38 MJU H10 H10 H 0 1 N N N -7.204 -6.053 -14.684 4.315 -0.813 1.892 H10 MJU 39 MJU H11 H11 H 0 1 N N N -9.359 -2.403 -12.519 4.574 1.815 -0.038 H11 MJU 40 MJU H12 H12 H 0 1 N N N -10.224 -0.798 -10.822 5.149 4.204 0.002 H12 MJU 41 MJU H13 H13 H 0 1 N N N -12.531 -0.934 -9.994 3.373 5.905 0.022 H13 MJU 42 MJU H14 H14 H 0 1 N N N -14.101 -2.656 -10.843 1.011 5.238 0.001 H14 MJU 43 MJU H15 H15 H 0 1 N N N -14.169 -4.864 -12.676 -0.646 2.929 -0.035 H15 MJU 44 MJU H16 H16 H 0 1 N N N -10.171 -6.440 -17.810 -2.702 -1.686 -2.435 H16 MJU 45 MJU H17 H17 H 0 1 N N N -6.269 -10.748 -20.808 -7.678 1.565 0.087 H17 MJU 46 MJU H18 H18 H 0 1 N N N -7.385 -12.610 -19.653 -6.815 1.196 2.366 H18 MJU 47 MJU H19 H19 H 0 1 N N N -10.690 -10.613 -16.941 -2.897 -1.265 1.821 H19 MJU 48 # 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 MJU C28 N27 DOUB Y N 1 MJU C28 C29 SING Y N 2 MJU N27 C24 SING Y N 3 MJU C29 N30 DOUB Y N 4 MJU C24 N25 DOUB Y N 5 MJU C24 C23 SING Y N 6 MJU N25 C26 SING Y N 7 MJU N30 C23 SING Y N 8 MJU C23 C22 DOUB Y N 9 MJU C26 C21 DOUB Y N 10 MJU C22 C21 SING Y N 11 MJU C21 S20 SING N N 12 MJU N19 C17 SING N N 13 MJU S20 C12 SING N N 14 MJU C17 C18 SING N N 15 MJU C17 C16 SING N N 16 MJU C18 N14 SING N N 17 MJU N11 C12 DOUB Y N 18 MJU N11 C10 SING Y N 19 MJU C12 N13 SING Y N 20 MJU C16 C15 SING N N 21 MJU N14 C10 SING N N 22 MJU N14 C15 SING N N 23 MJU N13 C8 DOUB Y N 24 MJU C10 C7 DOUB Y N 25 MJU C8 C7 SING Y N 26 MJU C8 N9 SING Y N 27 MJU C7 C3 SING Y N 28 MJU N9 C2 SING Y N 29 MJU C3 C4 DOUB Y N 30 MJU C3 C2 SING Y N 31 MJU C4 C5 SING Y N 32 MJU C2 C1 DOUB Y N 33 MJU C1 C6 SING Y N 34 MJU C5 C6 DOUB Y N 35 MJU N19 H1 SING N N 36 MJU N19 H2 SING N N 37 MJU C17 H4 SING N N 38 MJU C16 H5 SING N N 39 MJU C16 H6 SING N N 40 MJU C15 H7 SING N N 41 MJU C15 H8 SING N N 42 MJU C18 H9 SING N N 43 MJU C18 H10 SING N N 44 MJU C4 H11 SING N N 45 MJU C5 H12 SING N N 46 MJU C6 H13 SING N N 47 MJU C1 H14 SING N N 48 MJU N9 H15 SING N N 49 MJU C26 H16 SING N N 50 MJU C28 H17 SING N N 51 MJU C29 H18 SING N N 52 MJU C22 H19 SING N N 53 # 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 MJU SMILES ACDLabs 12.01 "n2c(nc(c3c1ccccc1nc23)N4CCC(N)C4)Sc5cc6nccnc6nc5" MJU InChI InChI 1.03 "InChI=1S/C21H18N8S/c22-12-5-8-29(11-12)20-17-14-3-1-2-4-15(14)26-19(17)27-21(28-20)30-13-9-16-18(25-10-13)24-7-6-23-16/h1-4,6-7,9-10,12H,5,8,11,22H2,(H,26,27,28)/t12-/m0/s1" MJU InChIKey InChI 1.03 YQQNXOBXIZYKPR-LBPRGKRZSA-N MJU SMILES_CANONICAL CACTVS 3.370 "N[C@H]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH]c6ccccc6c25" MJU SMILES CACTVS 3.370 "N[CH]1CCN(C1)c2nc(Sc3cnc4nccnc4c3)nc5[nH]c6ccccc6c25" MJU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3c([nH]2)nc(nc3N4CC[C@@H](C4)N)Sc5cc6c(nccn6)nc5" MJU SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3c([nH]2)nc(nc3N4CCC(C4)N)Sc5cc6c(nccn6)nc5" # 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 MJU "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine" MJU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-1-(2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-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 MJU "Create component" 2013-05-23 RCSB MJU "Initial release" 2014-01-15 RCSB #