data_CWZ # _chem_comp.id CWZ _chem_comp.name "N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H28 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-25 _chem_comp.pdbx_modified_date 2014-09-05 _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 440.603 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWZ _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 4CGM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CWZ C26 C26 C 0 1 Y N N 4.065 53.163 61.633 -1.956 -0.788 -1.117 C26 CWZ 1 CWZ C18 C18 C 0 1 Y N N 5.040 54.012 62.165 -2.935 -0.004 -1.694 C18 CWZ 2 CWZ C19 C19 C 0 1 N N N 6.281 53.452 62.826 -4.242 -0.624 -2.117 C19 CWZ 3 CWZ N2 N2 N 0 1 N N N 6.011 52.512 63.925 -5.196 -0.563 -1.001 N2 CWZ 4 CWZ C25 C25 C 0 1 N N N 7.263 51.907 64.352 -5.553 0.831 -0.688 C25 CWZ 5 CWZ C24 C24 C 0 1 Y N N 6.774 50.772 65.154 -6.632 0.821 0.367 C24 CWZ 6 CWZ S S S 0 1 Y N N 7.459 49.274 65.093 -7.141 2.174 1.367 S CWZ 7 CWZ C23 C23 C 0 1 Y N N 6.406 48.799 66.374 -8.296 1.178 2.139 C23 CWZ 8 CWZ N3 N3 N 0 1 Y N N 5.572 49.696 66.780 -8.250 -0.014 1.654 N3 CWZ 9 CWZ C22 C22 C 0 1 Y N N 5.788 50.850 66.043 -7.371 -0.257 0.696 C22 CWZ 10 CWZ C21 C21 C 0 1 N N N 5.017 52.134 66.191 -7.180 -1.599 0.004 C21 CWZ 11 CWZ C20 C20 C 0 1 N N N 5.208 53.118 65.013 -6.396 -1.360 -1.290 C20 CWZ 12 CWZ C17 C17 C 0 1 Y N N 4.872 55.389 62.043 -2.718 1.348 -1.886 C17 CWZ 13 CWZ C16 C16 C 0 1 Y N N 3.765 55.905 61.410 -1.520 1.924 -1.500 C16 CWZ 14 CWZ C15 C15 C 0 1 Y N N 2.811 55.053 60.867 -0.535 1.150 -0.923 C15 CWZ 15 CWZ C14 C14 C 0 1 Y N N 2.945 53.659 60.962 -0.748 -0.213 -0.727 C14 CWZ 16 CWZ C12 C12 C 0 1 Y N N 1.995 52.812 60.380 0.308 -1.051 -0.106 C12 CWZ 17 CWZ C11 C11 C 0 1 Y N N 0.904 53.351 59.694 0.095 -2.414 0.090 C11 CWZ 18 CWZ C10 C10 C 0 1 Y N N -0.051 52.534 59.105 1.081 -3.188 0.668 C10 CWZ 19 CWZ C9 C9 C 0 1 Y N N 0.072 51.160 59.177 2.279 -2.612 1.053 C9 CWZ 20 CWZ C13 C13 C 0 1 Y N N 2.083 51.408 60.465 1.518 -0.478 0.279 C13 CWZ 21 CWZ C8 C8 C 0 1 Y N N 1.135 50.576 59.851 2.495 -1.260 0.861 C8 CWZ 22 CWZ C7 C7 C 0 1 N N N 1.243 49.071 59.809 3.803 -0.641 1.284 C7 CWZ 23 CWZ N1 N1 N 0 1 N N N 2.180 48.455 60.731 4.756 -0.702 0.168 N1 CWZ 24 CWZ C C C 0 1 N N N 1.657 47.185 61.250 6.045 -0.105 0.544 C CWZ 25 CWZ C1 C1 C 0 1 N N N 2.778 46.278 61.186 7.010 -0.187 -0.640 C1 CWZ 26 CWZ C2 C2 C 0 1 Y N N 3.420 46.173 59.832 8.332 0.424 -0.255 C2 CWZ 27 CWZ C6 C6 C 0 1 Y N N 3.047 45.187 58.945 9.326 -0.354 0.308 C6 CWZ 28 CWZ N N N 0 1 Y N N 3.749 44.843 57.866 10.485 0.174 0.648 N CWZ 29 CWZ C5 C5 C 0 1 Y N N 4.885 45.510 57.647 10.743 1.454 0.468 C5 CWZ 30 CWZ C4 C4 C 0 1 Y N N 5.315 46.550 58.437 9.798 2.295 -0.088 C4 CWZ 31 CWZ C3 C3 C 0 1 Y N N 4.559 46.895 59.524 8.569 1.774 -0.464 C3 CWZ 32 CWZ H26 H26 H 0 1 N N N 4.181 52.095 61.744 -2.128 -1.843 -0.964 H26 CWZ 33 CWZ H191 H191 H 0 0 N N N 6.871 52.927 62.061 -4.644 -0.077 -2.969 H191 CWZ 34 CWZ H192 H192 H 0 0 N N N 6.866 54.292 63.228 -4.077 -1.664 -2.397 H192 CWZ 35 CWZ H17 H17 H 0 1 N N N 5.617 56.057 62.449 -3.487 1.958 -2.338 H17 CWZ 36 CWZ H251 H251 H 0 0 N N N 7.860 51.566 63.493 -4.677 1.359 -0.313 H251 CWZ 37 CWZ H252 H252 H 0 0 N N N 7.860 52.603 64.960 -5.924 1.325 -1.587 H252 CWZ 38 CWZ H201 H201 H 0 0 N N N 5.723 54.018 65.379 -7.025 -0.825 -2.001 H201 CWZ 39 CWZ H202 H202 H 0 0 N N N 4.221 53.397 64.616 -6.100 -2.319 -1.717 H202 CWZ 40 CWZ H23 H23 H 0 1 N N N 6.443 47.811 66.810 -8.967 1.502 2.921 H23 CWZ 41 CWZ H211 H211 H 0 0 N N N 3.947 51.889 66.268 -6.620 -2.271 0.654 H211 CWZ 42 CWZ H212 H212 H 0 0 N N N 5.347 52.632 67.115 -8.151 -2.035 -0.228 H212 CWZ 43 CWZ H16 H16 H 0 1 N N N 3.637 56.975 61.335 -1.356 2.980 -1.652 H16 CWZ 44 CWZ H15 H15 H 0 1 N N N 1.952 55.471 60.363 0.400 1.600 -0.622 H15 CWZ 45 CWZ H11 H11 H 0 1 N N N 0.802 54.424 59.621 -0.840 -2.864 -0.210 H11 CWZ 46 CWZ H13 H13 H 0 1 N N N 2.899 50.963 61.015 1.690 0.578 0.126 H13 CWZ 47 CWZ H10 H10 H 0 1 N N N -0.892 52.973 58.589 0.917 -4.244 0.820 H10 CWZ 48 CWZ H9 H9 H 0 1 N N N -0.668 50.533 58.703 3.047 -3.222 1.506 H9 CWZ 49 CWZ H71C H71C H 0 0 N N N 0.246 48.660 60.024 3.638 0.400 1.564 H71C CWZ 50 CWZ H72C H72C H 0 0 N N N 1.544 48.788 58.790 4.205 -1.187 2.136 H72C CWZ 51 CWZ H1 H1 H 0 1 N N N 3.042 48.282 60.254 4.877 -1.651 -0.153 H1 CWZ 52 CWZ HC1 HC1 H 0 1 N N N 1.311 47.302 62.287 5.896 0.939 0.820 HC1 CWZ 53 CWZ HC2 HC2 H 0 1 N N N 0.827 46.822 60.625 6.463 -0.649 1.392 HC2 CWZ 54 CWZ H11C H11C H 0 0 N N N 3.540 46.622 61.901 7.159 -1.231 -0.916 H11C CWZ 55 CWZ H12C H12C H 0 0 N N N 2.427 45.277 61.478 6.592 0.356 -1.488 H12C CWZ 56 CWZ H6 H6 H 0 1 N N N 2.125 44.658 59.137 9.151 -1.408 0.470 H6 CWZ 57 CWZ H3 H3 H 0 1 N N N 4.852 47.731 60.142 7.813 2.406 -0.906 H3 CWZ 58 CWZ H5 H5 H 0 1 N N N 5.497 45.218 56.807 11.705 1.851 0.760 H5 CWZ 59 CWZ H4 H4 H 0 1 N N N 6.226 47.081 58.205 10.015 3.343 -0.232 H4 CWZ 60 # 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 CWZ C26 C18 SING Y N 1 CWZ C26 C14 DOUB Y N 2 CWZ C18 C19 SING N N 3 CWZ C18 C17 DOUB Y N 4 CWZ C19 N2 SING N N 5 CWZ N2 C25 SING N N 6 CWZ N2 C20 SING N N 7 CWZ C25 C24 SING N N 8 CWZ C24 S SING Y N 9 CWZ C24 C22 DOUB Y N 10 CWZ S C23 SING Y N 11 CWZ C23 N3 DOUB Y N 12 CWZ N3 C22 SING Y N 13 CWZ C22 C21 SING N N 14 CWZ C21 C20 SING N N 15 CWZ C17 C16 SING Y N 16 CWZ C16 C15 DOUB Y N 17 CWZ C15 C14 SING Y N 18 CWZ C14 C12 SING N N 19 CWZ C12 C11 SING Y N 20 CWZ C12 C13 DOUB Y N 21 CWZ C11 C10 DOUB Y N 22 CWZ C10 C9 SING Y N 23 CWZ C9 C8 DOUB Y N 24 CWZ C13 C8 SING Y N 25 CWZ C8 C7 SING N N 26 CWZ C7 N1 SING N N 27 CWZ N1 C SING N N 28 CWZ C C1 SING N N 29 CWZ C1 C2 SING N N 30 CWZ C2 C6 SING Y N 31 CWZ C2 C3 DOUB Y N 32 CWZ C6 N DOUB Y N 33 CWZ N C5 SING Y N 34 CWZ C5 C4 DOUB Y N 35 CWZ C4 C3 SING Y N 36 CWZ C26 H26 SING N N 37 CWZ C19 H191 SING N N 38 CWZ C19 H192 SING N N 39 CWZ C17 H17 SING N N 40 CWZ C25 H251 SING N N 41 CWZ C25 H252 SING N N 42 CWZ C20 H201 SING N N 43 CWZ C20 H202 SING N N 44 CWZ C23 H23 SING N N 45 CWZ C21 H211 SING N N 46 CWZ C21 H212 SING N N 47 CWZ C16 H16 SING N N 48 CWZ C15 H15 SING N N 49 CWZ C11 H11 SING N N 50 CWZ C13 H13 SING N N 51 CWZ C10 H10 SING N N 52 CWZ C9 H9 SING N N 53 CWZ C7 H71C SING N N 54 CWZ C7 H72C SING N N 55 CWZ N1 H1 SING N N 56 CWZ C HC1 SING N N 57 CWZ C HC2 SING N N 58 CWZ C1 H11C SING N N 59 CWZ C1 H12C SING N N 60 CWZ C6 H6 SING N N 61 CWZ C3 H3 SING N N 62 CWZ C5 H5 SING N N 63 CWZ C4 H4 SING N N 64 # 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 CWZ SMILES ACDLabs 12.01 "n1c2c(sc1)CN(CC2)Cc5cccc(c3cccc(c3)CNCCc4cccnc4)c5" CWZ InChI InChI 1.03 "InChI=1S/C27H28N4S/c1-4-22(17-29-12-9-21-6-3-11-28-16-21)14-24(7-1)25-8-2-5-23(15-25)18-31-13-10-26-27(19-31)32-20-30-26/h1-8,11,14-16,20,29H,9-10,12-13,17-19H2" CWZ InChIKey InChI 1.03 WPEZKMWVHQXQCY-UHFFFAOYSA-N CWZ SMILES_CANONICAL CACTVS 3.385 "C(Cc1cccnc1)NCc2cccc(c2)c3cccc(CN4CCc5ncsc5C4)c3" CWZ SMILES CACTVS 3.385 "C(Cc1cccnc1)NCc2cccc(c2)c3cccc(CN4CCc5ncsc5C4)c3" CWZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2cccc(c2)CN3CCc4c(scn4)C3)CNCCc5cccnc5" CWZ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)c2cccc(c2)CN3CCc4c(scn4)C3)CNCCc5cccnc5" # 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 CWZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[3'-(6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-ylmethyl)biphenyl-3-yl]methyl}-2-(pyridin-3-yl)ethanamine" CWZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[[3-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylmethyl)phenyl]phenyl]methyl]-2-pyridin-3-yl-ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CWZ "Create component" 2013-11-25 EBI CWZ "Initial release" 2014-07-08 RCSB CWZ "Modify descriptor" 2014-09-05 RCSB #