data_34N # _chem_comp.id 34N _chem_comp.name "4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 F N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 436.499 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 34N _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 3I28 _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 34N C5 C5 C 0 1 Y N N 76.550 -8.571 72.642 -4.555 -1.509 0.103 C5 34N 1 34N C6 C6 C 0 1 Y N N 76.693 -7.880 71.449 -4.351 -1.053 1.392 C6 34N 2 34N C7 C7 C 0 1 Y N N 76.005 -8.323 70.322 -3.213 -0.330 1.697 C7 34N 3 34N C8 C8 C 0 1 Y N N 75.187 -9.453 70.382 -2.278 -0.065 0.714 C8 34N 4 34N C10 C10 C 0 1 Y N N 75.732 -9.690 72.706 -3.620 -1.244 -0.881 C10 34N 5 34N C13 C13 C 0 1 N N N 73.933 -9.737 66.759 1.460 0.693 1.021 C13 34N 6 34N C15 C15 C 0 1 N N N 74.954 -8.875 64.720 3.876 0.423 0.849 C15 34N 7 34N C17 C17 C 0 1 Y N N 75.033 -7.834 63.664 5.070 -0.321 0.392 C17 34N 8 34N C20 C20 C 0 1 Y N N 75.194 -5.898 61.694 7.309 -1.715 -0.466 C20 34N 9 34N C21 C21 C 0 1 Y N N 76.190 -6.862 61.821 7.459 -0.530 0.257 C21 34N 10 34N C22 C22 C 0 1 Y N N 76.114 -7.818 62.793 6.347 0.162 0.683 C22 34N 11 34N C26 C26 C 0 1 Y N N 75.792 -12.023 68.771 -1.006 2.130 -1.023 C26 34N 12 34N C28 C28 C 0 1 Y N N 74.747 -14.177 68.721 -1.192 4.516 -0.914 C28 34N 13 34N F29 F29 F 0 1 N N N 74.820 -15.524 68.592 -1.241 5.716 -1.534 F29 34N 14 34N C27 C27 C 0 1 Y N N 75.890 -13.395 68.636 -1.056 3.357 -1.658 C27 34N 15 34N C30 C30 C 0 1 Y N N 73.513 -13.584 68.929 -1.278 4.446 0.466 C30 34N 16 34N C31 C31 C 0 1 Y N N 73.413 -12.221 69.074 -1.228 3.218 1.099 C31 34N 17 34N C25 C25 C 0 1 Y N N 74.555 -11.439 68.989 -1.092 2.061 0.355 C25 34N 18 34N C11 C11 C 0 1 N N S 74.400 -9.950 69.171 -1.038 0.724 1.047 C11 34N 19 34N C9 C9 C 0 1 Y N N 75.048 -10.126 71.582 -2.481 -0.523 -0.575 C9 34N 20 34N S2 S2 S 0 1 N N N 77.408 -8.052 74.094 -6.002 -2.437 -0.285 S2 34N 21 34N O3 O3 O 0 1 N N N 76.543 -8.395 75.165 -5.622 -3.230 -1.401 O3 34N 22 34N O4 O4 O 0 1 N N N 77.760 -6.684 73.895 -6.374 -3.037 0.948 O4 34N 23 34N C1 C1 C 0 1 N N N 78.876 -9.117 74.030 -7.222 -1.187 -0.778 C1 34N 24 34N C12 C12 C 0 1 N N N 74.789 -9.198 67.904 0.197 -0.046 0.573 C12 34N 25 34N N14 N14 N 0 1 N N N 74.029 -8.736 65.697 2.643 -0.044 0.568 N14 34N 26 34N O16 O16 O 0 1 N N N 75.714 -9.826 64.708 4.007 1.454 1.479 O16 34N 27 34N C23 C23 C 0 1 N N N 75.338 -4.911 60.668 8.465 -2.435 -0.909 C23 34N 28 34N N24 N24 N 0 1 N N N 75.419 -4.113 59.864 9.382 -3.006 -1.260 N24 34N 29 34N C19 C19 C 0 1 Y N N 74.099 -5.885 62.570 6.031 -2.202 -0.752 C19 34N 30 34N C18 C18 C 0 1 Y N N 74.023 -6.864 63.554 4.920 -1.509 -0.326 C18 34N 31 34N H6 H6 H 0 1 N N N 77.330 -7.009 71.394 -5.082 -1.260 2.160 H6 34N 32 34N H7 H7 H 0 1 N N N 76.105 -7.786 69.390 -3.054 0.027 2.704 H7 34N 33 34N H10 H10 H 0 1 N N N 75.628 -10.225 73.638 -3.779 -1.601 -1.887 H10 34N 34 34N H13 H13 H 0 1 N N N 74.310 -10.711 66.414 1.468 1.694 0.590 H13 34N 35 34N H13A H13A H 0 0 N N N 72.889 -9.869 67.079 1.472 0.766 2.109 H13A 34N 36 34N H21 H21 H 0 1 N N N 77.031 -6.854 61.144 8.447 -0.154 0.478 H21 34N 37 34N H22 H22 H 0 1 N N N 76.893 -8.560 62.884 6.463 1.079 1.243 H22 34N 38 34N H26 H26 H 0 1 N N N 76.677 -11.408 68.707 -0.904 1.225 -1.604 H26 34N 39 34N H27 H27 H 0 1 N N N 76.852 -13.856 68.465 -0.988 3.410 -2.735 H27 34N 40 34N H30 H30 H 0 1 N N N 72.624 -14.196 68.978 -1.383 5.350 1.047 H30 34N 41 34N H31 H31 H 0 1 N N N 72.452 -11.762 69.253 -1.295 3.163 2.176 H31 34N 42 34N H11 H11 H 0 1 N N N 73.337 -9.745 69.365 -0.981 0.874 2.125 H11 34N 43 34N H9 H9 H 0 1 N N N 74.406 -10.992 71.643 -1.751 -0.315 -1.343 H9 34N 44 34N H1 H1 H 0 1 N N N 79.523 -8.903 74.894 -6.848 -0.636 -1.641 H1 34N 45 34N H1A H1A H 0 1 N N N 78.565 -10.172 74.058 -8.160 -1.678 -1.038 H1A 34N 46 34N H1B H1B H 0 1 N N N 79.430 -8.922 73.100 -7.390 -0.498 0.049 H1B 34N 47 34N H12 H12 H 0 1 N N N 75.855 -9.356 67.684 0.185 -0.119 -0.514 H12 34N 48 34N H12A H12A H 0 0 N N N 74.608 -8.121 68.035 0.190 -1.046 1.005 H12A 34N 49 34N HN14 HN14 H 0 0 N N N 73.411 -7.950 65.693 2.539 -0.867 0.065 HN14 34N 50 34N H19 H19 H 0 1 N N N 73.331 -5.131 62.482 5.915 -3.118 -1.312 H19 34N 51 34N H18 H18 H 0 1 N N N 73.185 -6.879 64.236 3.932 -1.885 -0.548 H18 34N 52 # 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 34N C5 C6 DOUB Y N 1 34N C5 C10 SING Y N 2 34N C5 S2 SING N N 3 34N C6 C7 SING Y N 4 34N C7 C8 DOUB Y N 5 34N C8 C11 SING N N 6 34N C8 C9 SING Y N 7 34N C10 C9 DOUB Y N 8 34N C13 C12 SING N N 9 34N C13 N14 SING N N 10 34N C15 C17 SING N N 11 34N C15 N14 SING N N 12 34N C15 O16 DOUB N N 13 34N C17 C22 DOUB Y N 14 34N C17 C18 SING Y N 15 34N C20 C21 DOUB Y N 16 34N C20 C23 SING N N 17 34N C20 C19 SING Y N 18 34N C21 C22 SING Y N 19 34N C26 C27 DOUB Y N 20 34N C26 C25 SING Y N 21 34N C28 F29 SING N N 22 34N C28 C27 SING Y N 23 34N C28 C30 DOUB Y N 24 34N C30 C31 SING Y N 25 34N C31 C25 DOUB Y N 26 34N C25 C11 SING N N 27 34N C11 C12 SING N N 28 34N S2 O3 DOUB N N 29 34N S2 O4 DOUB N N 30 34N S2 C1 SING N N 31 34N C23 N24 TRIP N N 32 34N C19 C18 DOUB Y N 33 34N C6 H6 SING N N 34 34N C7 H7 SING N N 35 34N C10 H10 SING N N 36 34N C13 H13 SING N N 37 34N C13 H13A SING N N 38 34N C21 H21 SING N N 39 34N C22 H22 SING N N 40 34N C26 H26 SING N N 41 34N C27 H27 SING N N 42 34N C30 H30 SING N N 43 34N C31 H31 SING N N 44 34N C11 H11 SING N N 45 34N C9 H9 SING N N 46 34N C1 H1 SING N N 47 34N C1 H1A SING N N 48 34N C1 H1B SING N N 49 34N C12 H12 SING N N 50 34N C12 H12A SING N N 51 34N N14 HN14 SING N N 52 34N C19 H19 SING N N 53 34N C18 H18 SING N N 54 # 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 34N SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)C(c2ccc(F)cc2)CCNC(=O)c3ccc(C#N)cc3)C" 34N SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3" 34N SMILES CACTVS 3.370 "C[S](=O)(=O)c1ccc(cc1)[CH](CCNC(=O)c2ccc(cc2)C#N)c3ccc(F)cc3" 34N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)c1ccc(cc1)[C@@H](CCNC(=O)c2ccc(cc2)C#N)c3ccc(cc3)F" 34N SMILES "OpenEye OEToolkits" 1.7.0 "CS(=O)(=O)c1ccc(cc1)C(CCNC(=O)c2ccc(cc2)C#N)c3ccc(cc3)F" 34N InChI InChI 1.03 "InChI=1S/C24H21FN2O3S/c1-31(29,30)22-12-8-19(9-13-22)23(18-6-10-21(25)11-7-18)14-15-27-24(28)20-4-2-17(16-26)3-5-20/h2-13,23H,14-15H2,1H3,(H,27,28)/t23-/m0/s1" 34N InChIKey InChI 1.03 OXJGQTIVCHEXQS-QHCPKHFHSA-N # 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 34N "SYSTEMATIC NAME" ACDLabs 12.01 "4-cyano-N-{(3S)-3-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]propyl}benzamide" 34N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-cyano-N-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]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 34N "Create component" 2009-07-01 RCSB 34N "Other modification" 2011-02-22 RCSB 34N "Modify aromatic_flag" 2011-06-04 RCSB 34N "Modify descriptor" 2011-06-04 RCSB #