data_IGM # _chem_comp.id IGM _chem_comp.name "2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 Cl2 N4 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-05 _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 607.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IGM _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 3ZM5 _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 IGM O25 O25 O 0 1 N N N -29.926 41.328 -4.083 -4.531 -2.094 -0.505 O25 IGM 1 IGM S21 S21 S 0 1 N N N -29.083 41.691 -2.987 -5.290 -0.893 -0.497 S21 IGM 2 IGM O24 O24 O 0 1 N N N -29.675 42.831 -2.335 -6.275 -0.589 -1.474 O24 IGM 3 IGM N23 N23 N 0 1 N N N -27.647 42.060 -3.411 -6.053 -0.833 0.972 N23 IGM 4 IGM C27 C27 C 0 1 N N N -27.024 41.078 -4.315 -7.283 -0.045 1.154 C27 IGM 5 IGM C29 C29 C 0 1 N N N -25.598 41.497 -4.662 -8.336 -0.940 1.818 C29 IGM 6 IGM O31 O31 O 0 1 N N N -25.253 42.724 -3.997 -7.778 -1.530 2.995 O31 IGM 7 IGM C30 C30 C 0 1 N N N -26.123 43.829 -4.263 -6.661 -2.386 2.748 C30 IGM 8 IGM C28 C28 C 0 1 N N N -27.560 43.451 -3.907 -5.525 -1.570 2.131 C28 IGM 9 IGM C18 C18 C 0 1 Y N N -29.050 40.401 -1.916 -4.127 0.430 -0.535 C18 IGM 10 IGM C22 C22 C 0 1 Y N N -28.054 40.328 -0.971 -4.572 1.742 -0.504 C22 IGM 11 IGM CL2 CL2 CL 0 0 N N N -26.785 41.608 -0.901 -6.274 2.076 -0.428 CL2 IGM 12 IGM C19 C19 C 0 1 Y N N -28.032 39.273 -0.081 -3.665 2.788 -0.533 C19 IGM 13 IGM C17 C17 C 0 1 Y N N -29.006 38.305 -0.154 -2.310 2.529 -0.594 C17 IGM 14 IGM CL1 CL1 CL 0 0 N N N -28.949 36.956 1.005 -1.174 3.841 -0.631 CL1 IGM 15 IGM C16 C16 C 0 1 Y N N -30.037 39.434 -1.995 -2.777 0.158 -0.590 C16 IGM 16 IGM C14 C14 C 0 1 Y N N -30.005 38.385 -1.101 -1.856 1.207 -0.626 C14 IGM 17 IGM C13 C13 C 0 1 N N N -31.071 37.354 -1.207 -0.409 0.922 -0.691 C13 IGM 18 IGM O15 O15 O 0 1 N N N -31.234 36.869 -2.308 0.391 1.838 -0.717 O15 IGM 19 IGM N10 N10 N 0 1 N N N -31.813 37.012 -0.150 0.026 -0.353 -0.722 N10 IGM 20 IGM C5 C5 C 0 1 Y N N -32.784 36.064 -0.299 1.385 -0.621 -0.783 C5 IGM 21 IGM C2 C2 C 0 1 Y N N -33.723 35.590 0.740 1.929 -1.875 -0.818 C2 IGM 22 IGM C6 C6 C 0 1 N N N -33.703 36.072 2.066 1.146 -3.074 -0.795 C6 IGM 23 IGM N11 N11 N 0 1 N N N -33.690 36.393 3.178 0.525 -4.024 -0.777 N11 IGM 24 IGM S7 S7 S 0 1 Y N N -33.111 35.227 -1.772 2.605 0.567 -0.832 S7 IGM 25 IGM C3 C3 C 0 1 Y N N -34.410 34.256 -1.145 3.885 -0.630 -0.895 C3 IGM 26 IGM C1 C1 C 0 1 Y N N -34.678 34.529 0.275 3.376 -1.871 -0.882 C1 IGM 27 IGM C8 C8 C 0 1 N N N -35.119 33.267 -2.005 5.370 -0.331 -0.959 C8 IGM 28 IGM N12 N12 N 0 1 N N N -36.353 32.889 -1.326 6.109 -1.551 -0.601 N12 IGM 29 IGM C9 C9 C 0 1 N N N -36.827 33.366 -0.022 5.648 -2.698 -1.396 C9 IGM 30 IGM C4 C4 C 0 1 N N N -35.753 33.764 0.984 4.250 -3.114 -0.933 C4 IGM 31 IGM C32 C32 C 0 1 N N N -37.233 32.023 -2.078 7.556 -1.353 -0.753 C32 IGM 32 IGM C33 C33 C 0 1 Y N N -37.804 30.879 -1.275 8.033 -0.337 0.253 C33 IGM 33 IGM C38 C38 C 0 1 Y N N -39.180 30.692 -1.260 8.454 -0.750 1.503 C38 IGM 34 IGM C37 C37 C 0 1 Y N N -39.742 29.640 -0.544 8.891 0.180 2.428 C37 IGM 35 IGM C36 C36 C 0 1 Y N N -38.924 28.752 0.143 8.907 1.528 2.100 C36 IGM 36 IGM O39 O39 O 0 1 N N N -39.478 27.714 0.847 9.336 2.444 3.007 O39 IGM 37 IGM C35 C35 C 0 1 Y N N -37.546 28.936 0.105 8.484 1.939 0.844 C35 IGM 38 IGM C34 C34 C 0 1 Y N N -36.985 29.989 -0.604 8.053 1.005 -0.078 C34 IGM 39 IGM H271 H271 H 0 0 N N N -27.002 40.095 -3.821 -7.077 0.814 1.792 H271 IGM 40 IGM H272 H272 H 0 0 N N N -27.616 41.011 -5.240 -7.648 0.295 0.185 H272 IGM 41 IGM H281 H281 H 0 0 N N N -28.189 43.551 -4.804 -4.727 -2.239 1.808 H281 IGM 42 IGM H282 H282 H 0 0 N N N -27.926 44.133 -3.125 -5.139 -0.866 2.868 H282 IGM 43 IGM H291 H291 H 0 0 N N N -24.902 40.706 -4.345 -9.205 -0.341 2.088 H291 IGM 44 IGM H292 H292 H 0 0 N N N -25.518 41.641 -5.750 -8.635 -1.726 1.125 H292 IGM 45 IGM H301 H301 H 0 0 N N N -25.812 44.693 -3.658 -6.325 -2.827 3.687 H301 IGM 46 IGM H302 H302 H 0 0 N N N -26.067 44.090 -5.330 -6.954 -3.177 2.058 H302 IGM 47 IGM H16 H16 H 0 1 N N N -30.815 39.500 -2.741 -2.432 -0.866 -0.609 H16 IGM 48 IGM H19 H19 H 0 1 N N N -27.256 39.208 0.667 -4.018 3.808 -0.508 H19 IGM 49 IGM H10 H10 H 0 1 N N N -31.659 37.445 0.738 -0.612 -1.084 -0.701 H10 IGM 50 IGM H81C H81C H 0 0 N N N -35.352 33.719 -2.981 5.638 -0.024 -1.970 H81C IGM 51 IGM H82C H82C H 0 0 N N N -34.487 32.379 -2.154 5.613 0.464 -0.255 H82C IGM 52 IGM H41C H41C H 0 0 N N N -35.322 32.860 1.440 4.313 -3.561 0.059 H41C IGM 53 IGM H42C H42C H 0 0 N N N -36.198 34.394 1.768 3.827 -3.833 -1.635 H42C IGM 54 IGM H91C H91C H 0 0 N N N -37.463 34.246 -0.198 5.608 -2.419 -2.449 H91C IGM 55 IGM H92C H92C H 0 0 N N N -37.428 32.563 0.430 6.338 -3.532 -1.267 H92C IGM 56 IGM H321 H321 H 0 0 N N N -38.068 32.627 -2.461 8.072 -2.299 -0.587 H321 IGM 57 IGM H322 H322 H 0 0 N N N -36.667 31.604 -2.923 7.770 -0.995 -1.760 H322 IGM 58 IGM H38 H38 H 0 1 N N N -39.819 31.369 -1.808 8.441 -1.799 1.758 H38 IGM 59 IGM H34 H34 H 0 1 N N N -35.913 30.113 -0.632 7.728 1.324 -1.058 H34 IGM 60 IGM H37 H37 H 0 1 N N N -40.814 29.514 -0.522 9.219 -0.143 3.405 H37 IGM 61 IGM H39 H39 H 0 1 N N N -38.788 27.204 1.256 10.285 2.625 2.964 H39 IGM 62 IGM H35 H35 H 0 1 N N N -36.903 28.249 0.635 8.495 2.988 0.587 H35 IGM 63 # 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 IGM O25 S21 DOUB N N 1 IGM S21 O24 DOUB N N 2 IGM S21 N23 SING N N 3 IGM S21 C18 SING N N 4 IGM N23 C27 SING N N 5 IGM N23 C28 SING N N 6 IGM C27 C29 SING N N 7 IGM C29 O31 SING N N 8 IGM O31 C30 SING N N 9 IGM C30 C28 SING N N 10 IGM C18 C22 SING Y N 11 IGM C18 C16 DOUB Y N 12 IGM C22 CL2 SING N N 13 IGM C22 C19 DOUB Y N 14 IGM C19 C17 SING Y N 15 IGM C17 CL1 SING N N 16 IGM C17 C14 DOUB Y N 17 IGM C16 C14 SING Y N 18 IGM C14 C13 SING N N 19 IGM C13 O15 DOUB N N 20 IGM C13 N10 SING N N 21 IGM N10 C5 SING N N 22 IGM C5 C2 DOUB Y N 23 IGM C5 S7 SING Y N 24 IGM C2 C6 SING N N 25 IGM C2 C1 SING Y N 26 IGM C6 N11 TRIP N N 27 IGM S7 C3 SING Y N 28 IGM C3 C1 DOUB Y N 29 IGM C3 C8 SING N N 30 IGM C1 C4 SING N N 31 IGM C8 N12 SING N N 32 IGM N12 C9 SING N N 33 IGM N12 C32 SING N N 34 IGM C9 C4 SING N N 35 IGM C32 C33 SING N N 36 IGM C33 C38 SING Y N 37 IGM C33 C34 DOUB Y N 38 IGM C38 C37 DOUB Y N 39 IGM C37 C36 SING Y N 40 IGM C36 O39 SING N N 41 IGM C36 C35 DOUB Y N 42 IGM C35 C34 SING Y N 43 IGM C27 H271 SING N N 44 IGM C27 H272 SING N N 45 IGM C28 H281 SING N N 46 IGM C28 H282 SING N N 47 IGM C29 H291 SING N N 48 IGM C29 H292 SING N N 49 IGM C30 H301 SING N N 50 IGM C30 H302 SING N N 51 IGM C16 H16 SING N N 52 IGM C19 H19 SING N N 53 IGM N10 H10 SING N N 54 IGM C8 H81C SING N N 55 IGM C8 H82C SING N N 56 IGM C4 H41C SING N N 57 IGM C4 H42C SING N N 58 IGM C9 H91C SING N N 59 IGM C9 H92C SING N N 60 IGM C32 H321 SING N N 61 IGM C32 H322 SING N N 62 IGM C38 H38 SING N N 63 IGM C34 H34 SING N N 64 IGM C37 H37 SING N N 65 IGM O39 H39 SING N N 66 IGM C35 H35 SING N N 67 # 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 IGM SMILES ACDLabs 12.01 "O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCN(C4)Cc5ccc(O)cc5" IGM InChI InChI 1.03 "InChI=1S/C26H24Cl2N4O5S2/c27-21-12-22(28)24(39(35,36)32-7-9-37-10-8-32)11-19(21)25(34)30-26-20(13-29)18-5-6-31(15-23(18)38-26)14-16-1-3-17(33)4-2-16/h1-4,11-12,33H,5-10,14-15H2,(H,30,34)" IGM InChIKey InChI 1.03 VSLIZFRORGVSOU-UHFFFAOYSA-N IGM SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1" IGM SMILES CACTVS 3.385 "Oc1ccc(CN2CCc3c(C2)sc(NC(=O)c4cc(c(Cl)cc4Cl)[S](=O)(=O)N5CCOCC5)c3C#N)cc1" IGM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)O" IGM SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CN2CCc3c(sc(c3C#N)NC(=O)c4cc(c(cc4Cl)Cl)S(=O)(=O)N5CCOCC5)C2)O" # 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 IGM "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dichloro-N-[3-cyano-6-(4-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-(morpholin-4-ylsulfonyl)benzamide" IGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,4-bis(chloranyl)-N-[3-cyano-6-[(4-hydroxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-5-morpholin-4-ylsulfonyl-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 IGM "Create component" 2013-02-05 EBI IGM "Initial release" 2013-07-03 RCSB IGM "Modify descriptor" 2014-09-05 RCSB #