data_OYQ # _chem_comp.id OYQ _chem_comp.name "(4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 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 2010-09-30 _chem_comp.pdbx_modified_date 2011-08-05 _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 284.375 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OYQ _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 3OYQ _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 OYQ CAA CAA C 0 1 N N N -0.291 10.245 14.908 8.033 0.651 0.431 CAA OYQ 1 OYQ CAB CAB C 0 1 N N N 0.327 8.121 13.167 5.925 -0.415 -1.392 CAB OYQ 2 OYQ NAC NAC N 0 1 N N N -5.346 -0.452 16.060 -5.488 0.019 -1.364 NAC OYQ 3 OYQ OAD OAD O 0 1 N N N -4.763 6.714 13.032 1.579 0.735 0.421 OAD OYQ 4 OYQ OAE OAE O 0 1 N N N -5.377 1.240 18.045 -4.783 1.861 0.119 OAE OYQ 5 OYQ OAF OAF O 0 1 N N N -7.316 1.181 16.540 -5.435 -0.355 1.074 OAF OYQ 6 OYQ CAG CAG C 0 1 Y N N -5.192 4.403 14.520 -0.825 0.382 -0.489 CAG OYQ 7 OYQ CAH CAH C 0 1 Y N N -3.102 3.228 14.768 -1.453 -1.753 0.419 CAH OYQ 8 OYQ CAI CAI C 0 1 Y N N -5.837 3.389 15.243 -2.146 0.784 -0.447 CAI OYQ 9 OYQ CAJ CAJ C 0 1 Y N N -3.726 2.244 15.498 -2.770 -1.341 0.468 CAJ OYQ 10 OYQ CAK CAK C 0 1 N N N -0.952 8.919 15.092 6.575 1.112 0.476 CAK OYQ 11 OYQ CAL CAL C 0 1 N N N -2.631 7.319 12.222 3.289 -0.820 -0.054 CAL OYQ 12 OYQ CAM CAM C 0 1 N N N -2.052 8.430 13.006 4.200 0.375 0.233 CAM OYQ 13 OYQ NAN NAN N 0 1 N N N -3.040 5.259 13.564 0.863 -1.301 -0.096 NAN OYQ 14 OYQ CAO CAO C 0 1 N N N -3.575 6.435 12.959 1.849 -0.405 0.108 CAO OYQ 15 OYQ CAP CAP C 0 1 Y N N -3.817 4.307 14.293 -0.474 -0.890 -0.055 CAP OYQ 16 OYQ CAQ CAQ C 0 1 Y N N -5.092 2.298 15.743 -3.117 -0.076 0.031 CAQ OYQ 17 OYQ CAR CAR C 0 1 N N S -0.962 8.016 13.916 5.662 -0.047 0.069 CAR OYQ 18 OYQ SAS SAS S 0 1 N N N -5.844 0.983 16.691 -4.801 0.441 0.082 SAS OYQ 19 OYQ HAA HAA H 0 1 N N N -0.349 10.818 15.845 8.172 -0.181 1.122 HAA OYQ 20 OYQ HAAA HAAA H 0 0 N N N 0.764 10.094 14.636 8.282 0.329 -0.580 HAAA OYQ 21 OYQ HAB HAB H 0 1 N N N 1.158 7.818 13.821 5.275 -1.240 -1.682 HAB OYQ 22 OYQ HABA HABA H 0 0 N N N 0.294 7.462 12.287 5.723 0.447 -2.027 HABA OYQ 23 OYQ HABB HABB H 0 0 N N N 0.478 9.161 12.841 6.967 -0.716 -1.509 HABB OYQ 24 OYQ HNAC HNAC H 0 0 N N N -4.358 -0.545 16.181 -6.421 0.220 -1.535 HNAC OYQ 25 OYQ HNAA HNAA H 0 0 N N N -5.811 -1.202 16.530 -4.956 -0.428 -2.041 HNAA OYQ 26 OYQ HAG HAG H 0 1 N N N -5.751 5.247 14.144 -0.067 1.054 -0.862 HAG OYQ 27 OYQ HAH HAH H 0 1 N N N -2.044 3.155 14.565 -1.183 -2.742 0.761 HAH OYQ 28 OYQ HAI HAI H 0 1 N N N -6.902 3.442 15.417 -2.420 1.771 -0.789 HAI OYQ 29 OYQ HAJ HAJ H 0 1 N N N -3.147 1.419 15.886 -3.530 -2.007 0.849 HAJ OYQ 30 OYQ HAK HAK H 0 1 N N N -0.415 8.397 15.898 6.326 1.433 1.487 HAK OYQ 31 OYQ HAL HAL H 0 1 N N N -1.797 6.693 11.871 3.455 -1.168 -1.074 HAL OYQ 32 OYQ HALA HALA H 0 0 N N N -3.182 7.762 11.379 3.516 -1.625 0.645 HALA OYQ 33 OYQ HAM HAM H 0 1 N N N -1.644 9.169 12.300 3.974 1.180 -0.466 HAM OYQ 34 OYQ HAMA HAMA H 0 0 N N N -2.855 8.872 13.615 4.034 0.722 1.253 HAMA OYQ 35 OYQ HNAN HNAN H 0 0 N N N -2.059 5.090 13.472 1.080 -2.230 -0.272 HNAN OYQ 36 OYQ HAR HAR H 0 1 N N N -1.105 6.982 14.264 5.864 -0.909 0.704 HAR OYQ 37 OYQ H19 H19 H 0 1 N N N -0.800 10.800 14.107 8.684 1.476 0.721 H19 OYQ 38 OYQ H20 H20 H 0 1 N N N -2.001 9.113 15.362 6.436 1.944 -0.215 H20 OYQ 39 # 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 OYQ CAA CAK SING N N 1 OYQ CAA HAA SING N N 2 OYQ CAA HAAA SING N N 3 OYQ CAB CAR SING N N 4 OYQ CAB HAB SING N N 5 OYQ CAB HABA SING N N 6 OYQ CAB HABB SING N N 7 OYQ NAC SAS SING N N 8 OYQ NAC HNAC SING N N 9 OYQ NAC HNAA SING N N 10 OYQ OAF SAS DOUB N N 11 OYQ CAG CAI SING Y N 12 OYQ CAG HAG SING N N 13 OYQ CAH CAJ DOUB Y N 14 OYQ CAH HAH SING N N 15 OYQ CAI CAQ DOUB Y N 16 OYQ CAI HAI SING N N 17 OYQ CAJ CAQ SING Y N 18 OYQ CAJ HAJ SING N N 19 OYQ CAK HAK SING N N 20 OYQ CAL CAO SING N N 21 OYQ CAL CAM SING N N 22 OYQ CAL HAL SING N N 23 OYQ CAL HALA SING N N 24 OYQ CAM CAR SING N N 25 OYQ CAM HAM SING N N 26 OYQ CAM HAMA SING N N 27 OYQ NAN CAP SING N N 28 OYQ NAN HNAN SING N N 29 OYQ CAO OAD DOUB N N 30 OYQ CAO NAN SING N N 31 OYQ CAP CAG DOUB Y N 32 OYQ CAP CAH SING Y N 33 OYQ CAQ SAS SING N N 34 OYQ CAR CAK SING N N 35 OYQ CAR HAR SING N N 36 OYQ SAS OAE DOUB N N 37 OYQ CAA H19 SING N N 38 OYQ CAK H20 SING N N 39 # 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 OYQ SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(NC(=O)CCC(C)CC)cc1" OYQ SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)CCC(=O)Nc1ccc(cc1)[S](N)(=O)=O" OYQ SMILES CACTVS 3.370 "CC[CH](C)CCC(=O)Nc1ccc(cc1)[S](N)(=O)=O" OYQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H](C)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N" OYQ SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N" OYQ InChI InChI 1.03 "InChI=1S/C13H20N2O3S/c1-3-10(2)4-9-13(16)15-11-5-7-12(8-6-11)19(14,17)18/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)(H2,14,17,18)/t10-/m0/s1" OYQ InChIKey InChI 1.03 NTFBKJBQQKWQSL-JTQLQIEISA-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 OYQ "SYSTEMATIC NAME" ACDLabs 12.01 "(4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide" OYQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OYQ "Create component" 2010-09-30 RCSB OYQ "Modify aromatic_flag" 2011-06-04 RCSB OYQ "Modify descriptor" 2011-06-04 RCSB #