data_1V2 # _chem_comp.id 1V2 _chem_comp.name "(2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 Cl2 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-14 _chem_comp.pdbx_modified_date 2013-07-19 _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 478.435 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1V2 _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 4L02 _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 1V2 C13 C13 C 0 1 Y N N 51.939 61.221 9.842 -5.956 0.594 -0.153 C13 1V2 1 1V2 C14 C14 C 0 1 Y N N 52.765 60.198 10.280 -7.319 0.678 -0.362 C14 1V2 2 1V2 CL1 CL1 CL 0 0 N N N 53.077 58.847 9.255 -8.062 2.225 -0.623 CL1 1V2 3 1V2 C15 C15 C 0 1 Y N N 53.348 60.245 11.539 -8.093 -0.472 -0.365 C15 1V2 4 1V2 CL2 CL2 CL 0 0 N N N 54.367 58.935 12.023 -9.805 -0.360 -0.630 CL2 1V2 5 1V2 C16 C16 C 0 1 Y N N 53.113 61.327 12.384 -7.506 -1.707 -0.158 C16 1V2 6 1V2 C17 C17 C 0 1 Y N N 52.281 62.358 11.946 -6.145 -1.802 0.053 C17 1V2 7 1V2 C12 C12 C 0 1 Y N N 51.696 62.307 10.675 -5.361 -0.649 0.056 C12 1V2 8 1V2 C11 C11 C 0 1 Y N N 50.858 63.322 10.224 -3.898 -0.746 0.282 C11 1V2 9 1V2 N3 N3 N 0 1 Y N N 50.392 63.373 8.954 -3.108 0.326 0.299 N3 1V2 10 1V2 C10 C10 C 0 1 Y N N 50.427 64.321 11.011 -3.278 -1.920 0.488 C10 1V2 11 1V2 S1 S1 S 0 1 Y N N 49.437 65.303 10.072 -1.559 -1.606 0.712 S1 1V2 12 1V2 C9 C9 C 0 1 Y N N 49.595 64.408 8.681 -1.844 0.119 0.506 C9 1V2 13 1V2 N1 N1 N 0 1 N N N 48.993 64.713 7.524 -0.870 1.104 0.559 N1 1V2 14 1V2 C1 C1 C 0 1 Y N N 49.202 64.165 6.319 0.479 0.748 0.647 C1 1V2 15 1V2 C3 C3 C 0 1 Y N N 48.259 64.422 5.326 0.951 -0.366 -0.035 C3 1V2 16 1V2 C5 C5 C 0 1 Y N N 48.416 63.897 4.047 2.285 -0.714 0.055 C5 1V2 17 1V2 C2 C2 C 0 1 Y N N 50.316 63.376 6.016 1.351 1.512 1.413 C2 1V2 18 1V2 C4 C4 C 0 1 Y N N 50.474 62.848 4.732 2.683 1.158 1.499 C4 1V2 19 1V2 C6 C6 C 0 1 Y N N 49.521 63.107 3.744 3.149 0.045 0.823 C6 1V2 20 1V2 C7 C7 C 0 1 N N N 49.664 62.539 2.322 4.603 -0.339 0.919 C7 1V2 21 1V2 C8 C8 C 0 1 N N N 49.985 61.036 2.307 5.389 0.357 -0.195 C8 1V2 22 1V2 N2 N2 N 0 1 N N N 49.729 60.428 0.985 6.806 -0.016 -0.101 N2 1V2 23 1V2 C22 C22 C 0 1 N N N 50.383 61.248 -0.067 6.989 -1.452 -0.348 C22 1V2 24 1V2 C21 C21 C 0 1 N N N 50.188 60.629 -1.459 8.451 -1.832 -0.100 C21 1V2 25 1V2 C20 C20 C 0 1 N N S 50.795 59.224 -1.481 9.350 -1.016 -1.033 C20 1V2 26 1V2 O2 O2 O 0 1 N N N 50.617 58.634 -2.771 10.720 -1.325 -0.767 O2 1V2 27 1V2 C19 C19 C 0 1 N N N 50.112 58.365 -0.412 9.105 0.475 -0.790 C19 1V2 28 1V2 C18 C18 C 0 1 N N R 50.233 59.023 0.982 7.624 0.788 -1.018 C18 1V2 29 1V2 C23 C23 C 0 1 N N N 49.483 58.155 2.013 7.371 2.274 -0.757 C23 1V2 30 1V2 O1 O1 O 0 1 N N N 48.126 57.924 1.620 7.792 2.603 0.568 O1 1V2 31 1V2 H1 H1 H 0 1 N N N 51.488 61.175 8.862 -5.352 1.489 -0.155 H1 1V2 32 1V2 H2 H2 H 0 1 N N N 53.568 61.367 13.363 -8.114 -2.600 -0.161 H2 1V2 33 1V2 H3 H3 H 0 1 N N N 52.087 63.201 12.592 -5.689 -2.767 0.215 H3 1V2 34 1V2 H4 H4 H 0 1 N N N 50.671 64.466 12.053 -3.752 -2.890 0.513 H4 1V2 35 1V2 H5 H5 H 0 1 N N N 48.304 65.437 7.564 -1.124 2.040 0.534 H5 1V2 36 1V2 H6 H6 H 0 1 N N N 47.398 65.034 5.551 0.277 -0.959 -0.634 H6 1V2 37 1V2 H7 H7 H 0 1 N N N 47.678 64.103 3.286 2.653 -1.580 -0.475 H7 1V2 38 1V2 H8 H8 H 0 1 N N N 51.056 63.174 6.776 0.988 2.381 1.941 H8 1V2 39 1V2 H9 H9 H 0 1 N N N 51.335 62.238 4.503 3.362 1.751 2.094 H9 1V2 40 1V2 H10 H10 H 0 1 N N N 50.476 63.076 1.810 4.997 -0.032 1.888 H10 1V2 41 1V2 H11 H11 H 0 1 N N N 48.719 62.701 1.783 4.702 -1.419 0.812 H11 1V2 42 1V2 H12 H12 H 0 1 N N N 49.358 60.532 3.057 4.995 0.050 -1.164 H12 1V2 43 1V2 H13 H13 H 0 1 N N N 51.046 60.897 2.562 5.290 1.438 -0.088 H13 1V2 44 1V2 H15 H15 H 0 1 N N N 51.460 61.314 0.148 6.347 -2.021 0.326 H15 1V2 45 1V2 H16 H16 H 0 1 N N N 49.945 62.257 -0.059 6.725 -1.681 -1.380 H16 1V2 46 1V2 H17 H17 H 0 1 N N N 50.687 61.256 -2.213 8.712 -1.617 0.936 H17 1V2 47 1V2 H18 H18 H 0 1 N N N 49.113 60.568 -1.686 8.590 -2.895 -0.297 H18 1V2 48 1V2 H19 H19 H 0 1 N N N 51.866 59.298 -1.243 9.115 -1.260 -2.070 H19 1V2 49 1V2 H20 H20 H 0 1 N N N 50.996 57.763 -2.776 10.945 -2.256 -0.896 H20 1V2 50 1V2 H21 H21 H 0 1 N N N 49.048 58.252 -0.666 9.376 0.727 0.235 H21 1V2 51 1V2 H22 H22 H 0 1 N N N 50.590 57.375 -0.386 9.711 1.061 -1.482 H22 1V2 52 1V2 H23 H23 H 0 1 N N N 51.298 59.033 1.259 7.357 0.549 -2.048 H23 1V2 53 1V2 H24 H24 H 0 1 N N N 49.997 57.187 2.106 7.932 2.870 -1.476 H24 1V2 54 1V2 H25 H25 H 0 1 N N N 49.490 58.669 2.985 6.306 2.485 -0.863 H25 1V2 55 1V2 H26 H26 H 0 1 N N N 47.693 57.388 2.274 7.661 3.532 0.803 H26 1V2 56 # 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 1V2 O2 C20 SING N N 1 1V2 C20 C21 SING N N 2 1V2 C20 C19 SING N N 3 1V2 C21 C22 SING N N 4 1V2 C19 C18 SING N N 5 1V2 C22 N2 SING N N 6 1V2 C18 N2 SING N N 7 1V2 C18 C23 SING N N 8 1V2 N2 C8 SING N N 9 1V2 O1 C23 SING N N 10 1V2 C8 C7 SING N N 11 1V2 C7 C6 SING N N 12 1V2 C6 C5 DOUB Y N 13 1V2 C6 C4 SING Y N 14 1V2 C5 C3 SING Y N 15 1V2 C4 C2 DOUB Y N 16 1V2 C3 C1 DOUB Y N 17 1V2 C2 C1 SING Y N 18 1V2 C1 N1 SING N N 19 1V2 N1 C9 SING N N 20 1V2 C9 N3 DOUB Y N 21 1V2 C9 S1 SING Y N 22 1V2 N3 C11 SING Y N 23 1V2 CL1 C14 SING N N 24 1V2 C13 C14 DOUB Y N 25 1V2 C13 C12 SING Y N 26 1V2 S1 C10 SING Y N 27 1V2 C11 C12 SING N N 28 1V2 C11 C10 DOUB Y N 29 1V2 C14 C15 SING Y N 30 1V2 C12 C17 DOUB Y N 31 1V2 C15 CL2 SING N N 32 1V2 C15 C16 DOUB Y N 33 1V2 C17 C16 SING Y N 34 1V2 C13 H1 SING N N 35 1V2 C16 H2 SING N N 36 1V2 C17 H3 SING N N 37 1V2 C10 H4 SING N N 38 1V2 N1 H5 SING N N 39 1V2 C3 H6 SING N N 40 1V2 C5 H7 SING N N 41 1V2 C2 H8 SING N N 42 1V2 C4 H9 SING N N 43 1V2 C7 H10 SING N N 44 1V2 C7 H11 SING N N 45 1V2 C8 H12 SING N N 46 1V2 C8 H13 SING N N 47 1V2 C22 H15 SING N N 48 1V2 C22 H16 SING N N 49 1V2 C21 H17 SING N N 50 1V2 C21 H18 SING N N 51 1V2 C20 H19 SING N N 52 1V2 O2 H20 SING N N 53 1V2 C19 H21 SING N N 54 1V2 C19 H22 SING N N 55 1V2 C18 H23 SING N N 56 1V2 C23 H24 SING N N 57 1V2 C23 H25 SING N N 58 1V2 O1 H26 SING N N 59 # 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 1V2 SMILES ACDLabs 12.01 "Clc4ccc(c1nc(sc1)Nc2ccc(cc2)CCN3C(CO)CC(O)CC3)cc4Cl" 1V2 InChI InChI 1.03 "InChI=1S/C23H25Cl2N3O2S/c24-20-6-3-16(11-21(20)25)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1" 1V2 InChIKey InChI 1.03 SQJKFWCRPARYPY-MOPGFXCFSA-N 1V2 SMILES_CANONICAL CACTVS 3.370 "OC[C@H]1C[C@@H](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2" 1V2 SMILES CACTVS 3.370 "OC[CH]1C[CH](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2" 1V2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCN2CC[C@@H](C[C@@H]2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl" 1V2 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCN2CCC(CC2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl" # 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 1V2 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol" 1V2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,4S)-1-[2-[4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1V2 "Create component" 2013-06-14 RCSB 1V2 "Initial release" 2013-07-24 RCSB #