data_1YV # _chem_comp.id 1YV _chem_comp.name "N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-08 _chem_comp.pdbx_modified_date 2013-11-29 _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 342.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1YV _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 4LZ5 _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 1YV O23 O23 O 0 1 N N N 56.424 78.018 55.091 4.715 0.422 -1.773 O23 1YV 1 1YV S24 S24 S 0 1 N N N 55.401 78.494 56.041 5.084 0.223 -0.415 S24 1YV 2 1YV O22 O22 O 0 1 N N N 55.898 79.002 57.325 6.295 -0.438 -0.075 O22 1YV 3 1YV C18 C18 C 0 1 N N N 54.303 77.170 56.355 4.915 1.765 0.524 C18 1YV 4 1YV C2 C2 C 0 1 N N N 55.090 76.037 57.100 5.114 1.480 2.013 C2 1YV 5 1YV C1 C1 C 0 1 N N N 53.073 77.669 57.141 5.969 2.769 0.051 C1 1YV 6 1YV N21 N21 N 0 1 N N N 54.612 79.588 55.252 3.898 -0.762 0.190 N21 1YV 7 1YV C12 C12 C 0 1 N N N 54.055 79.355 53.937 2.488 -0.409 0.005 C12 1YV 8 1YV C19 C19 C 0 1 N N R 53.886 80.649 53.083 1.613 -1.627 0.309 C19 1YV 9 1YV C3 C3 C 0 1 N N N 53.271 80.112 51.821 1.893 -2.725 -0.719 C3 1YV 10 1YV C17 C17 C 0 1 Y N N 55.169 81.447 52.961 0.160 -1.232 0.239 C17 1YV 11 1YV C10 C10 C 0 1 Y N N 55.281 82.827 53.028 -0.646 -1.373 1.354 C10 1YV 12 1YV C11 C11 C 0 1 Y N N 56.435 80.810 52.813 -0.360 -0.724 -0.938 C11 1YV 13 1YV C9 C9 C 0 1 Y N N 57.657 81.471 52.722 -1.688 -0.355 -1.006 C9 1YV 14 1YV C16 C16 C 0 1 Y N N 57.730 82.855 52.779 -2.506 -0.495 0.114 C16 1YV 15 1YV C8 C8 C 0 1 Y N N 56.501 83.483 53.032 -1.977 -1.013 1.296 C8 1YV 16 1YV C15 C15 C 0 1 Y N N 59.084 83.523 52.799 -3.934 -0.101 0.047 C15 1YV 17 1YV C6 C6 C 0 1 Y N N 59.288 84.614 53.664 -4.749 -0.242 1.170 C6 1YV 18 1YV C7 C7 C 0 1 Y N N 60.220 83.006 52.204 -4.459 0.417 -1.137 C7 1YV 19 1YV C5 C5 C 0 1 Y N N 61.442 83.643 52.304 -5.784 0.784 -1.200 C5 1YV 20 1YV C14 C14 C 0 1 Y N N 61.607 84.750 53.117 -6.603 0.638 -0.078 C14 1YV 21 1YV C4 C4 C 0 1 Y N N 60.517 85.252 53.815 -6.075 0.124 1.110 C4 1YV 22 1YV C13 C13 C 0 1 N N N 62.768 85.269 53.210 -7.982 1.019 -0.142 C13 1YV 23 1YV N20 N20 N 0 1 N N N 63.838 85.678 53.195 -9.076 1.322 -0.193 N20 1YV 24 1YV H1 H1 H 0 1 N N N 53.975 76.790 55.376 3.920 2.181 0.363 H1 1YV 25 1YV H2 H2 H 0 1 N N N 54.414 75.194 57.306 5.012 2.407 2.578 H2 1YV 26 1YV H3 H3 H 0 1 N N N 55.922 75.693 56.469 4.363 0.765 2.350 H3 1YV 27 1YV H4 H4 H 0 1 N N N 55.487 76.429 58.048 6.109 1.064 2.174 H4 1YV 28 1YV H5 H5 H 0 1 N N N 52.392 76.826 57.331 5.826 2.972 -1.010 H5 1YV 29 1YV H6 H6 H 0 1 N N N 53.400 78.099 58.099 5.867 3.695 0.615 H6 1YV 30 1YV H7 H7 H 0 1 N N N 52.550 78.438 56.553 6.963 2.353 0.211 H7 1YV 31 1YV H8 H8 H 0 1 N N N 55.236 80.363 55.155 4.136 -1.572 0.666 H8 1YV 32 1YV H9 H9 H 0 1 N N N 53.066 78.888 54.058 2.226 0.405 0.682 H9 1YV 33 1YV H10 H10 H 0 1 N N N 54.721 78.667 53.396 2.324 -0.092 -1.025 H10 1YV 34 1YV H11 H11 H 0 1 N N N 53.139 81.281 53.586 1.841 -1.997 1.308 H11 1YV 35 1YV H12 H12 H 0 1 N N N 52.352 79.559 52.067 1.665 -2.354 -1.718 H12 1YV 36 1YV H13 H13 H 0 1 N N N 53.027 80.947 51.148 2.944 -3.010 -0.668 H13 1YV 37 1YV H14 H14 H 0 1 N N N 53.983 79.437 51.325 1.270 -3.592 -0.502 H14 1YV 38 1YV H15 H15 H 0 1 N N N 54.378 83.417 53.079 -0.234 -1.765 2.272 H15 1YV 39 1YV H16 H16 H 0 1 N N N 56.448 79.731 52.768 0.275 -0.615 -1.805 H16 1YV 40 1YV H17 H17 H 0 1 N N N 58.564 80.896 52.605 -2.092 0.046 -1.924 H17 1YV 41 1YV H18 H18 H 0 1 N N N 56.507 84.542 53.243 -2.607 -1.125 2.167 H18 1YV 42 1YV H19 H19 H 0 1 N N N 58.449 84.975 54.240 -4.340 -0.640 2.088 H19 1YV 43 1YV H20 H20 H 0 1 N N N 60.151 82.083 51.648 -3.825 0.530 -2.004 H20 1YV 44 1YV H21 H21 H 0 1 N N N 62.283 83.270 51.738 -6.190 1.185 -2.117 H21 1YV 45 1YV H22 H22 H 0 1 N N N 60.619 86.114 54.458 -6.706 0.014 1.979 H22 1YV 46 # 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 1YV C3 C19 SING N N 1 1YV C7 C5 DOUB Y N 2 1YV C7 C15 SING Y N 3 1YV C5 C14 SING Y N 4 1YV C9 C16 DOUB Y N 5 1YV C9 C11 SING Y N 6 1YV C16 C15 SING N N 7 1YV C16 C8 SING Y N 8 1YV C15 C6 DOUB Y N 9 1YV C11 C17 DOUB Y N 10 1YV C17 C10 SING Y N 11 1YV C17 C19 SING N N 12 1YV C10 C8 DOUB Y N 13 1YV C19 C12 SING N N 14 1YV C14 C13 SING N N 15 1YV C14 C4 DOUB Y N 16 1YV N20 C13 TRIP N N 17 1YV C6 C4 SING Y N 18 1YV C12 N21 SING N N 19 1YV O23 S24 DOUB N N 20 1YV N21 S24 SING N N 21 1YV S24 C18 SING N N 22 1YV S24 O22 DOUB N N 23 1YV C18 C2 SING N N 24 1YV C18 C1 SING N N 25 1YV C18 H1 SING N N 26 1YV C2 H2 SING N N 27 1YV C2 H3 SING N N 28 1YV C2 H4 SING N N 29 1YV C1 H5 SING N N 30 1YV C1 H6 SING N N 31 1YV C1 H7 SING N N 32 1YV N21 H8 SING N N 33 1YV C12 H9 SING N N 34 1YV C12 H10 SING N N 35 1YV C19 H11 SING N N 36 1YV C3 H12 SING N N 37 1YV C3 H13 SING N N 38 1YV C3 H14 SING N N 39 1YV C10 H15 SING N N 40 1YV C11 H16 SING N N 41 1YV C9 H17 SING N N 42 1YV C8 H18 SING N N 43 1YV C6 H19 SING N N 44 1YV C7 H20 SING N N 45 1YV C5 H21 SING N N 46 1YV C4 H22 SING N N 47 # 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 1YV SMILES ACDLabs 12.01 "N#Cc2ccc(c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C)cc2" 1YV InChI InChI 1.03 "InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m0/s1" 1YV InChIKey InChI 1.03 HOQAVGZLYRYHSO-HNNXBMFYSA-N 1YV SMILES_CANONICAL CACTVS 3.385 "CC(C)[S](=O)(=O)NC[C@H](C)c1ccc(cc1)c2ccc(cc2)C#N" 1YV SMILES CACTVS 3.385 "CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(cc2)C#N" 1YV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)c2ccc(cc2)C#N" 1YV SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)c2ccc(cc2)C#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 1YV "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2R)-2-(4'-cyanobiphenyl-4-yl)propyl]propane-2-sulfonamide" 1YV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R)-2-[4-(4-cyanophenyl)phenyl]propyl]propane-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1YV "Create component" 2013-08-08 RCSB 1YV "Initial release" 2013-12-04 RCSB #