data_29Y # _chem_comp.id 29Y _chem_comp.name "(1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-16 _chem_comp.pdbx_modified_date 2013-11-08 _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 417.527 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29Y _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 4MF1 _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 29Y C1 C1 C 0 1 N N N 14.976 2.068 -28.754 9.124 1.913 -0.039 C1 29Y 1 29Y N2 N2 N 0 1 N N N 14.298 2.860 -27.719 9.342 0.504 0.314 N2 29Y 2 29Y C3 C3 C 0 1 N N N 15.214 3.828 -27.095 10.710 0.291 0.806 C3 29Y 3 29Y C4 C4 C 0 1 N N N 13.116 3.527 -28.281 8.352 0.048 1.298 C4 29Y 4 29Y C5 C5 C 0 1 Y N N 12.114 2.487 -28.720 6.982 0.052 0.671 C5 29Y 5 29Y C6 C6 C 0 1 Y N N 11.333 2.718 -29.835 6.194 1.186 0.739 C6 29Y 6 29Y C7 C7 C 0 1 Y N N 10.416 1.771 -30.248 4.937 1.189 0.164 C7 29Y 7 29Y C8 C8 C 0 1 Y N N 10.279 0.579 -29.555 4.468 0.059 -0.479 C8 29Y 8 29Y C9 C9 C 0 1 Y N N 11.056 0.351 -28.433 5.256 -1.074 -0.548 C9 29Y 9 29Y C10 C10 C 0 1 Y N N 11.976 1.303 -28.017 6.515 -1.076 0.023 C10 29Y 10 29Y C11 C11 C 0 1 N N S 9.250 -0.437 -30.002 3.097 0.062 -1.105 C11 29Y 11 29Y C13 C13 C 0 1 N N N 9.401 -1.940 -29.727 2.713 -1.138 -1.972 C13 29Y 12 29Y C14 C14 C 0 1 N N S 8.508 -1.086 -28.825 2.082 -0.961 -0.590 C14 29Y 13 29Y C16 C16 C 0 1 N N N 7.016 -1.178 -28.933 0.637 -0.539 -0.533 C16 29Y 14 29Y O17 O17 O 0 1 N N N 6.477 -1.134 -30.012 0.315 0.575 -0.889 O17 29Y 15 29Y N18 N18 N 0 1 N N N 6.294 -1.275 -27.801 -0.299 -1.401 -0.088 N18 29Y 16 29Y C19 C19 C 0 1 Y N N 4.908 -1.378 -27.815 -1.629 -1.013 -0.036 C19 29Y 17 29Y N20 N20 N 0 1 Y N N 4.186 -1.515 -26.757 -2.072 0.143 -0.390 N20 29Y 18 29Y C21 C21 C 0 1 Y N N 2.850 -1.621 -26.904 -3.395 0.372 -0.282 C21 29Y 19 29Y C22 C22 C 0 1 Y N N 1.857 -1.772 -25.903 -4.116 1.543 -0.603 C22 29Y 20 29Y C23 C23 C 0 1 Y N N 0.543 -1.867 -26.247 -5.464 1.598 -0.430 C23 29Y 21 29Y C24 C24 C 0 1 Y N N 0.164 -1.802 -27.593 -6.163 0.496 0.069 C24 29Y 22 29Y C25 C25 C 0 1 Y N N 1.119 -1.649 -28.586 -5.477 -0.666 0.391 C25 29Y 23 29Y C26 C26 C 0 1 Y N N 2.456 -1.560 -28.242 -4.098 -0.730 0.217 C26 29Y 24 29Y S27 S27 S 0 1 Y N N 3.885 -1.361 -29.242 -2.951 -2.033 0.515 S27 29Y 25 29Y C28 C28 C 0 1 Y N N -1.253 -1.910 -28.003 -7.635 0.569 0.254 C28 29Y 26 29Y C29 C29 C 0 1 Y N N -2.231 -2.611 -27.363 -8.430 1.643 -0.020 C29 29Y 27 29Y N30 N30 N 0 1 Y N N -3.358 -2.465 -28.084 -9.698 1.301 0.285 N30 29Y 28 29Y N32 N32 N 0 1 Y N N -3.076 -1.660 -29.186 -9.693 -0.017 0.760 N32 29Y 29 29Y C33 C33 C 0 1 Y N N -1.818 -1.334 -29.153 -8.464 -0.461 0.739 C33 29Y 30 29Y H1 H1 H 0 1 N N N 15.858 1.575 -28.320 9.825 2.205 -0.821 H1 29Y 31 29Y H2 H2 H 0 1 N N N 14.285 1.306 -29.144 8.103 2.043 -0.400 H2 29Y 32 29Y H3 H3 H 0 1 N N N 15.293 2.730 -29.573 9.280 2.537 0.841 H3 29Y 33 29Y H5 H5 H 0 1 N N N 14.674 4.402 -26.327 10.855 0.849 1.731 H5 29Y 34 29Y H6 H6 H 0 1 N N N 16.053 3.291 -26.629 10.867 -0.771 0.993 H6 29Y 35 29Y H7 H7 H 0 1 N N N 15.600 4.515 -27.863 11.423 0.637 0.058 H7 29Y 36 29Y H8 H8 H 0 1 N N N 13.415 4.136 -29.146 8.600 -0.962 1.622 H8 29Y 37 29Y H9 H9 H 0 1 N N N 12.662 4.174 -27.516 8.360 0.718 2.158 H9 29Y 38 29Y H10 H10 H 0 1 N N N 11.439 3.641 -30.385 6.560 2.069 1.242 H10 29Y 39 29Y H11 H11 H 0 1 N N N 9.802 1.961 -31.116 4.321 2.075 0.218 H11 29Y 40 29Y H13 H13 H 0 1 N N N 10.946 -0.570 -27.880 4.890 -1.958 -1.050 H13 29Y 41 29Y H14 H14 H 0 1 N N N 12.585 1.120 -27.144 7.132 -1.961 -0.034 H14 29Y 42 29Y H12 H12 H 0 1 N N N 8.634 -0.163 -30.871 2.719 1.040 -1.403 H12 29Y 43 29Y H16 H16 H 0 1 N N N 8.950 -2.672 -30.413 2.082 -0.951 -2.841 H16 29Y 44 29Y H17 H17 H 0 1 N N N 10.353 -2.336 -29.343 3.452 -1.931 -2.090 H17 29Y 45 29Y H15 H15 H 0 1 N N N 8.912 -0.863 -27.826 2.407 -1.636 0.202 H15 29Y 46 29Y H18 H18 H 0 1 N N N 6.770 -1.273 -26.922 -0.043 -2.292 0.197 H18 29Y 47 29Y H19 H19 H 0 1 N N N 2.144 -1.812 -24.863 -3.592 2.405 -0.989 H19 29Y 48 29Y H20 H20 H 0 1 N N N -0.208 -1.993 -25.481 -5.999 2.503 -0.679 H20 29Y 49 29Y H21 H21 H 0 1 N N N 0.821 -1.600 -29.623 -6.012 -1.521 0.777 H21 29Y 50 29Y H22 H22 H 0 1 N N N -2.122 -3.177 -26.450 -8.103 2.596 -0.410 H22 29Y 51 29Y H31 H31 H 0 1 N N N -4.248 -2.866 -27.866 -10.479 1.868 0.192 H31 29Y 52 29Y H23 H23 H 0 1 N N N -1.299 -0.728 -29.881 -8.140 -1.444 1.046 H23 29Y 53 # 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 29Y C7 C6 DOUB Y N 1 29Y C7 C8 SING Y N 2 29Y O17 C16 DOUB N N 3 29Y C11 C13 SING N N 4 29Y C11 C8 SING N N 5 29Y C11 C14 SING N N 6 29Y C6 C5 SING Y N 7 29Y C13 C14 SING N N 8 29Y C8 C9 DOUB Y N 9 29Y S27 C26 SING Y N 10 29Y S27 C19 SING Y N 11 29Y N32 C33 DOUB Y N 12 29Y N32 N30 SING Y N 13 29Y C33 C28 SING Y N 14 29Y C16 C14 SING N N 15 29Y C16 N18 SING N N 16 29Y C1 N2 SING N N 17 29Y C5 C4 SING N N 18 29Y C5 C10 DOUB Y N 19 29Y C25 C26 DOUB Y N 20 29Y C25 C24 SING Y N 21 29Y C9 C10 SING Y N 22 29Y C4 N2 SING N N 23 29Y C26 C21 SING Y N 24 29Y N30 C29 SING Y N 25 29Y C28 C24 SING N N 26 29Y C28 C29 DOUB Y N 27 29Y C19 N18 SING N N 28 29Y C19 N20 DOUB Y N 29 29Y N2 C3 SING N N 30 29Y C24 C23 DOUB Y N 31 29Y C21 N20 SING Y N 32 29Y C21 C22 DOUB Y N 33 29Y C23 C22 SING Y N 34 29Y C1 H1 SING N N 35 29Y C1 H2 SING N N 36 29Y C1 H3 SING N N 37 29Y C3 H5 SING N N 38 29Y C3 H6 SING N N 39 29Y C3 H7 SING N N 40 29Y C4 H8 SING N N 41 29Y C4 H9 SING N N 42 29Y C6 H10 SING N N 43 29Y C7 H11 SING N N 44 29Y C9 H13 SING N N 45 29Y C10 H14 SING N N 46 29Y C11 H12 SING N N 47 29Y C13 H16 SING N N 48 29Y C13 H17 SING N N 49 29Y C14 H15 SING N N 50 29Y N18 H18 SING N N 51 29Y C22 H19 SING N N 52 29Y C23 H20 SING N N 53 29Y C25 H21 SING N N 54 29Y C29 H22 SING N N 55 29Y N30 H31 SING N N 56 29Y C33 H23 SING N N 57 # 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 29Y SMILES ACDLabs 12.01 "O=C(Nc1nc2ccc(cc2s1)c3cnnc3)C5CC5c4ccc(cc4)CN(C)C" 29Y InChI InChI 1.03 "InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1" 29Y InChIKey InChI 1.03 WIUYFJQWJMBTCE-MOPGFXCFSA-N 29Y SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5" 29Y SMILES CACTVS 3.385 "CN(C)Cc1ccc(cc1)[CH]2C[CH]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5" 29Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3nc4ccc(cc4s3)c5c[nH]nc5" 29Y SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3nc4ccc(cc4s3)c5c[nH]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 29Y "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide" 29Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-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 29Y "Create component" 2013-09-16 RCSB 29Y "Initial release" 2013-11-13 RCSB #