data_B4J # _chem_comp.id B4J _chem_comp.name "3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-01 _chem_comp.pdbx_modified_date 2018-07-27 _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 466.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4J _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 5WNE _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 B4J C1 C1 C 0 1 Y N N -10.464 0.589 41.198 7.307 1.180 0.356 C1 B4J 1 B4J C2 C2 C 0 1 Y N N -11.094 1.427 40.253 6.885 1.875 -0.776 C2 B4J 2 B4J C3 C3 C 0 1 Y N N -12.344 1.076 39.726 5.661 1.580 -1.359 C3 B4J 3 B4J C4 C4 C 0 1 Y N N -12.975 -0.085 40.128 4.856 0.599 -0.822 C4 B4J 4 B4J C5 C5 C 0 1 Y N N -12.374 -0.928 41.082 5.273 -0.101 0.313 C5 B4J 5 B4J C6 C6 C 0 1 Y N N -11.110 -0.582 41.612 6.505 0.195 0.900 C6 B4J 6 B4J C7 C7 C 0 1 N N N -13.053 -2.191 41.463 4.412 -1.153 0.890 C7 B4J 7 B4J N8 N1 N 0 1 N N N -12.444 -3.054 42.314 3.223 -1.437 0.323 N8 B4J 8 B4J C9 C8 C 0 1 N N N -13.013 -4.345 42.740 2.369 -2.480 0.896 C9 B4J 9 B4J C10 C9 C 0 1 Y N N -12.708 -5.452 41.753 1.107 -2.601 0.081 C10 B4J 10 B4J C11 C10 C 0 1 Y N N -11.543 -5.459 40.983 1.059 -3.473 -0.992 C11 B4J 11 B4J C12 C11 C 0 1 Y N N -11.281 -6.489 40.078 -0.096 -3.590 -1.745 C12 B4J 12 B4J C13 C12 C 0 1 Y N N -12.189 -7.526 39.929 -1.207 -2.835 -1.432 C13 B4J 13 B4J C14 C13 C 0 1 Y N N -13.377 -7.520 40.686 -1.165 -1.952 -0.351 C14 B4J 14 B4J C15 C14 C 0 1 Y N N -13.605 -6.500 41.629 0.001 -1.844 0.409 C15 B4J 15 B4J C16 C15 C 0 1 N N N -14.334 -8.642 40.620 -2.352 -1.140 -0.009 C16 B4J 16 B4J O17 O1 O 0 1 N N N -13.896 -9.769 40.481 -2.312 -0.372 0.933 O17 B4J 17 B4J O18 O2 O 0 1 N N N -9.240 0.963 41.696 8.510 1.467 0.922 O18 B4J 18 B4J C19 C16 C 0 1 N N N -8.418 0.056 42.442 8.881 0.711 2.077 C19 B4J 19 B4J O20 O3 O 0 1 N N N -10.467 2.573 39.853 7.675 2.843 -1.310 O20 B4J 20 B4J C21 C17 C 0 1 N N N -11.190 3.581 39.140 7.181 3.516 -2.470 C21 B4J 21 B4J O22 O4 O 0 1 N N N -14.138 -2.452 40.964 4.776 -1.762 1.878 O22 B4J 22 B4J C23 C18 C 0 1 Y N N -18.730 -10.169 41.144 -6.689 0.276 -0.624 C23 B4J 23 B4J C24 C19 C 0 1 Y N N -18.105 -11.356 40.926 -6.334 1.019 0.441 C24 B4J 24 B4J C25 C20 C 0 1 N N N -18.793 -12.706 40.935 -7.239 2.009 1.134 C25 B4J 25 B4J N26 N2 N 0 1 N N N -19.930 -12.621 41.870 -8.626 1.743 0.717 N26 B4J 26 B4J C27 C21 C 0 1 N N N -20.779 -11.417 41.885 -8.729 1.668 -0.747 C27 B4J 27 B4J C28 C22 C 0 1 N N N -20.246 -10.071 41.367 -8.076 0.373 -1.242 C28 B4J 28 B4J N29 N3 N 0 1 N N N -15.648 -8.406 40.843 -3.477 -1.250 -0.742 N29 B4J 29 B4J C30 C23 C 0 1 Y N N -16.636 -9.386 40.903 -4.592 -0.487 -0.421 C30 B4J 30 B4J S31 S1 S 0 1 Y N N -16.392 -11.069 40.732 -4.672 0.637 0.864 S31 B4J 31 B4J N32 N4 N 0 1 Y N N -17.893 -9.144 41.112 -5.719 -0.516 -1.057 N32 B4J 32 B4J C33 C24 C 0 1 N N N -19.494 -12.973 43.236 -9.541 2.757 1.258 C33 B4J 33 B4J H1 H1 H 0 1 N N N -12.818 1.719 38.999 5.337 2.122 -2.236 H1 B4J 34 B4J H2 H2 H 0 1 N N N -13.935 -0.348 39.708 3.904 0.372 -1.278 H2 B4J 35 B4J H3 H3 H 0 1 N N N -10.640 -1.225 42.341 6.833 -0.348 1.774 H3 B4J 36 B4J H4 H4 H 0 1 N N N -11.548 -2.797 42.677 2.933 -0.951 -0.465 H4 B4J 37 B4J H5 H5 H 0 1 N N N -14.104 -4.240 42.830 2.901 -3.432 0.885 H5 B4J 38 B4J H6 H6 H 0 1 N N N -12.589 -4.615 43.718 2.115 -2.218 1.923 H6 B4J 39 B4J H7 H7 H 0 1 N N N -10.832 -4.653 41.090 1.926 -4.066 -1.242 H7 B4J 40 B4J H8 H8 H 0 1 N N N -10.372 -6.478 39.495 -0.127 -4.273 -2.582 H8 B4J 41 B4J H9 H9 H 0 1 N N N -11.987 -8.332 39.238 -2.107 -2.926 -2.021 H9 B4J 42 B4J H10 H10 H 0 1 N N N -14.482 -6.535 42.258 0.040 -1.164 1.247 H10 B4J 43 B4J H11 H11 H 0 1 N N N -7.489 0.563 42.741 8.142 0.865 2.864 H11 B4J 44 B4J H12 H12 H 0 1 N N N -8.960 -0.275 43.340 8.923 -0.347 1.820 H12 B4J 45 B4J H13 H13 H 0 1 N N N -8.175 -0.816 41.818 9.859 1.040 2.427 H13 B4J 46 B4J H14 H14 H 0 1 N N N -10.518 4.420 38.908 6.237 4.006 -2.232 H14 B4J 47 B4J H15 H15 H 0 1 N N N -11.584 3.157 38.205 7.907 4.262 -2.793 H15 B4J 48 B4J H16 H16 H 0 1 N N N -12.025 3.941 39.760 7.024 2.792 -3.270 H16 B4J 49 B4J H17 H17 H 0 1 N N N -19.155 -12.949 39.925 -7.152 1.890 2.214 H17 B4J 50 B4J H18 H18 H 0 1 N N N -18.090 -13.483 41.269 -6.959 3.023 0.850 H18 B4J 51 B4J H20 H20 H 0 1 N N N -21.075 -11.255 42.932 -9.779 1.679 -1.038 H20 B4J 52 B4J H21 H21 H 0 1 N N N -21.670 -11.654 41.284 -8.220 2.523 -1.191 H21 B4J 53 B4J H22 H22 H 0 1 N N N -20.457 -9.285 42.107 -7.995 0.395 -2.329 H22 B4J 54 B4J H23 H23 H 0 1 N N N -20.741 -9.823 40.416 -8.677 -0.483 -0.934 H23 B4J 55 B4J H24 H24 H 0 1 N N N -15.931 -7.456 40.975 -3.509 -1.863 -1.493 H24 B4J 56 B4J H25 H25 H 0 1 N N N -20.350 -12.906 43.923 -9.292 3.732 0.838 H25 B4J 57 B4J H26 H26 H 0 1 N N N -19.099 -14.000 43.242 -10.567 2.499 0.994 H26 B4J 58 B4J H27 H27 H 0 1 N N N -18.708 -12.276 43.561 -9.443 2.793 2.343 H27 B4J 59 # 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 B4J C21 O20 SING N N 1 B4J C3 C4 DOUB Y N 2 B4J C3 C2 SING Y N 3 B4J O20 C2 SING N N 4 B4J C13 C12 DOUB Y N 5 B4J C13 C14 SING Y N 6 B4J C12 C11 SING Y N 7 B4J C4 C5 SING Y N 8 B4J C2 C1 DOUB Y N 9 B4J O17 C16 DOUB N N 10 B4J C16 C14 SING N N 11 B4J C16 N29 SING N N 12 B4J C14 C15 DOUB Y N 13 B4J S31 C30 SING Y N 14 B4J S31 C24 SING Y N 15 B4J N29 C30 SING N N 16 B4J C30 N32 DOUB Y N 17 B4J C24 C25 SING N N 18 B4J C24 C23 DOUB Y N 19 B4J C25 N26 SING N N 20 B4J O22 C7 DOUB N N 21 B4J C11 C10 DOUB Y N 22 B4J C5 C7 SING N N 23 B4J C5 C6 DOUB Y N 24 B4J N32 C23 SING Y N 25 B4J C23 C28 SING N N 26 B4J C1 C6 SING Y N 27 B4J C1 O18 SING N N 28 B4J C28 C27 SING N N 29 B4J C7 N8 SING N N 30 B4J C15 C10 SING Y N 31 B4J O18 C19 SING N N 32 B4J C10 C9 SING N N 33 B4J N26 C27 SING N N 34 B4J N26 C33 SING N N 35 B4J N8 C9 SING N N 36 B4J C3 H1 SING N N 37 B4J C4 H2 SING N N 38 B4J C6 H3 SING N N 39 B4J N8 H4 SING N N 40 B4J C9 H5 SING N N 41 B4J C9 H6 SING N N 42 B4J C11 H7 SING N N 43 B4J C12 H8 SING N N 44 B4J C13 H9 SING N N 45 B4J C15 H10 SING N N 46 B4J C19 H11 SING N N 47 B4J C19 H12 SING N N 48 B4J C19 H13 SING N N 49 B4J C21 H14 SING N N 50 B4J C21 H15 SING N N 51 B4J C21 H16 SING N N 52 B4J C25 H17 SING N N 53 B4J C25 H18 SING N N 54 B4J C27 H20 SING N N 55 B4J C27 H21 SING N N 56 B4J C28 H22 SING N N 57 B4J C28 H23 SING N N 58 B4J N29 H24 SING N N 59 B4J C33 H25 SING N N 60 B4J C33 H26 SING N N 61 B4J C33 H27 SING N N 62 # 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 B4J SMILES ACDLabs 12.01 "c1(cc(ccc1OC)C(NCc2cccc(c2)C(Nc4nc3CCN(Cc3s4)C)=O)=O)OC" B4J InChI InChI 1.03 "InChI=1S/C24H26N4O4S/c1-28-10-9-18-21(14-28)33-24(26-18)27-23(30)16-6-4-5-15(11-16)13-25-22(29)17-7-8-19(31-2)20(12-17)32-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,27,30)" B4J InChIKey InChI 1.03 FDNORQUIWSIWKF-UHFFFAOYSA-N B4J SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC)C(=O)NCc2cccc(c2)C(=O)Nc3sc4CN(C)CCc4n3" B4J SMILES CACTVS 3.385 "COc1ccc(cc1OC)C(=O)NCc2cccc(c2)C(=O)Nc3sc4CN(C)CCc4n3" B4J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)CNC(=O)c4ccc(c(c4)OC)OC)C1" B4J SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)CNC(=O)c4ccc(c(c4)OC)OC)C1" # 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 B4J "SYSTEMATIC NAME" ACDLabs 12.01 "3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide" B4J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,4-dimethoxy-~{N}-[[3-[(5-methyl-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]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 B4J "Create component" 2017-08-01 RCSB B4J "Initial release" 2018-08-01 RCSB #