data_MS7 # _chem_comp.id MS7 _chem_comp.name O-benzyl-N-methyl-L-tyrosinamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-05 _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 284.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MS7 _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 3MSS _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 MS7 N1 N1 N 0 1 N N N 17.692 -25.876 -24.536 3.642 1.623 0.900 N1 MS7 1 MS7 C4 C4 C 0 1 N N S 17.033 -27.040 -23.880 3.880 0.235 0.483 C4 MS7 2 MS7 C6 C6 C 0 1 N N N 17.913 -27.642 -22.741 3.203 -0.015 -0.867 C6 MS7 3 MS7 C9 C9 C 0 1 Y N N 19.396 -27.684 -23.111 1.709 0.104 -0.710 C9 MS7 4 MS7 C10 C10 C 0 1 Y N N 19.903 -28.630 -24.013 1.092 1.328 -0.887 C10 MS7 5 MS7 C12 C12 C 0 1 Y N N 21.261 -28.670 -24.344 -0.278 1.440 -0.743 C12 MS7 6 MS7 C14 C14 C 0 1 Y N N 22.118 -27.724 -23.729 -1.033 0.322 -0.421 C14 MS7 7 MS7 C15 C15 C 0 1 Y N N 21.604 -26.777 -22.835 -0.411 -0.905 -0.243 C15 MS7 8 MS7 C17 C17 C 0 1 Y N N 20.248 -26.769 -22.519 0.958 -1.013 -0.393 C17 MS7 9 MS7 O19 O19 O 0 1 N N N 23.497 -27.680 -23.979 -2.381 0.429 -0.278 O19 MS7 10 MS7 C20 C20 C 0 1 N N N 24.010 -28.127 -25.250 -3.095 -0.763 0.055 C20 MS7 11 MS7 C23 C23 C 0 1 Y N N 25.509 -28.029 -25.149 -4.565 -0.453 0.170 C23 MS7 12 MS7 C24 C24 C 0 1 Y N N 26.158 -28.332 -23.961 -5.381 -0.550 -0.941 C24 MS7 13 MS7 C26 C26 C 0 1 Y N N 27.552 -28.237 -23.850 -6.730 -0.266 -0.835 C26 MS7 14 MS7 C28 C28 C 0 1 Y N N 28.323 -27.875 -24.971 -7.262 0.117 0.382 C28 MS7 15 MS7 C30 C30 C 0 1 Y N N 27.631 -27.566 -26.154 -6.446 0.213 1.493 C30 MS7 16 MS7 C32 C32 C 0 1 Y N N 26.259 -27.645 -26.274 -5.098 -0.076 1.389 C32 MS7 17 MS7 C34 C34 C 0 1 N N N 15.652 -26.778 -23.268 5.362 -0.004 0.353 C34 MS7 18 MS7 O35 O35 O 0 1 N N N 15.585 -26.112 -22.222 6.119 0.935 0.225 O35 MS7 19 MS7 N36 N36 N 0 1 N N N 14.561 -27.339 -23.899 5.847 -1.261 0.381 N36 MS7 20 MS7 C38 C38 C 0 1 N N N 13.175 -27.208 -23.442 7.288 -1.493 0.255 C38 MS7 21 MS7 HN1 HN1 H 0 1 N N N 17.099 -25.520 -25.258 4.017 2.273 0.226 HN1 MS7 22 MS7 HN1A HN1A H 0 0 N N N 17.857 -25.161 -23.857 2.659 1.790 1.056 HN1A MS7 23 MS7 H4 H4 H 0 1 N N N 16.904 -27.734 -24.724 3.466 -0.445 1.228 H4 MS7 24 MS7 H6 H6 H 0 1 N N N 17.795 -27.019 -21.842 3.552 0.723 -1.590 H6 MS7 25 MS7 H6A H6A H 0 1 N N N 17.573 -28.669 -22.543 3.453 -1.015 -1.219 H6A MS7 26 MS7 H10 H10 H 0 1 N N N 19.229 -29.344 -24.463 1.680 2.198 -1.138 H10 MS7 27 MS7 H12 H12 H 0 1 N N N 21.644 -29.397 -25.045 -0.760 2.396 -0.882 H12 MS7 28 MS7 H15 H15 H 0 1 N N N 22.264 -26.048 -22.388 -0.997 -1.777 0.009 H15 MS7 29 MS7 H17 H17 H 0 1 N N N 19.862 -26.049 -21.812 1.442 -1.969 -0.259 H17 MS7 30 MS7 H20 H20 H 0 1 N N N 23.701 -29.164 -25.450 -2.941 -1.509 -0.725 H20 MS7 31 MS7 H20A H20A H 0 0 N N N 23.634 -27.492 -26.065 -2.730 -1.152 1.006 H20A MS7 32 MS7 H24 H24 H 0 1 N N N 25.578 -28.647 -23.106 -4.965 -0.849 -1.892 H24 MS7 33 MS7 H26 H26 H 0 1 N N N 28.034 -28.441 -22.905 -7.367 -0.341 -1.704 H26 MS7 34 MS7 H28 H28 H 0 1 N N N 29.401 -27.836 -24.924 -8.315 0.340 0.465 H28 MS7 35 MS7 H30 H30 H 0 1 N N N 28.203 -27.250 -27.014 -6.862 0.512 2.444 H30 MS7 36 MS7 H32 H32 H 0 1 N N N 25.772 -27.417 -27.211 -4.461 -0.004 2.258 H32 MS7 37 MS7 HN36 HN36 H 0 0 N N N 14.728 -27.873 -24.728 5.242 -2.012 0.484 HN36 MS7 38 MS7 H38 H38 H 0 1 N N N 12.509 -27.752 -24.128 7.638 -1.097 -0.698 H38 MS7 39 MS7 H38A H38A H 0 0 N N N 13.081 -27.629 -22.430 7.809 -0.992 1.071 H38A MS7 40 MS7 H38B H38B H 0 0 N N N 12.894 -26.145 -23.425 7.489 -2.564 0.299 H38B MS7 41 # 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 MS7 N1 C4 SING N N 1 MS7 C4 C6 SING N N 2 MS7 C4 C34 SING N N 3 MS7 C6 C9 SING N N 4 MS7 C9 C10 DOUB Y N 5 MS7 C9 C17 SING Y N 6 MS7 C10 C12 SING Y N 7 MS7 C12 C14 DOUB Y N 8 MS7 C14 C15 SING Y N 9 MS7 C14 O19 SING N N 10 MS7 C15 C17 DOUB Y N 11 MS7 O19 C20 SING N N 12 MS7 C20 C23 SING N N 13 MS7 C23 C24 DOUB Y N 14 MS7 C23 C32 SING Y N 15 MS7 C24 C26 SING Y N 16 MS7 C26 C28 DOUB Y N 17 MS7 C28 C30 SING Y N 18 MS7 C30 C32 DOUB Y N 19 MS7 C34 O35 DOUB N N 20 MS7 C34 N36 SING N N 21 MS7 N36 C38 SING N N 22 MS7 N1 HN1 SING N N 23 MS7 N1 HN1A SING N N 24 MS7 C4 H4 SING N N 25 MS7 C6 H6 SING N N 26 MS7 C6 H6A SING N N 27 MS7 C10 H10 SING N N 28 MS7 C12 H12 SING N N 29 MS7 C15 H15 SING N N 30 MS7 C17 H17 SING N N 31 MS7 C20 H20 SING N N 32 MS7 C20 H20A SING N N 33 MS7 C24 H24 SING N N 34 MS7 C26 H26 SING N N 35 MS7 C28 H28 SING N N 36 MS7 C30 H30 SING N N 37 MS7 C32 H32 SING N N 38 MS7 N36 HN36 SING N N 39 MS7 C38 H38 SING N N 40 MS7 C38 H38A SING N N 41 MS7 C38 H38B SING N N 42 # 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 MS7 SMILES ACDLabs 12.01 "O=C(NC)C(N)Cc2ccc(OCc1ccccc1)cc2" MS7 SMILES_CANONICAL CACTVS 3.370 "CNC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1" MS7 SMILES CACTVS 3.370 "CNC(=O)[CH](N)Cc1ccc(OCc2ccccc2)cc1" MS7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CNC(=O)[C@H](Cc1ccc(cc1)OCc2ccccc2)N" MS7 SMILES "OpenEye OEToolkits" 1.7.0 "CNC(=O)C(Cc1ccc(cc1)OCc2ccccc2)N" MS7 InChI InChI 1.03 "InChI=1S/C17H20N2O2/c1-19-17(20)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3,(H,19,20)/t16-/m0/s1" MS7 InChIKey InChI 1.03 ZMTWQALRHGTUHL-INIZCTEOSA-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 MS7 "SYSTEMATIC NAME" ACDLabs 12.01 O-benzyl-N-methyl-L-tyrosinamide MS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-N-methyl-3-(4-phenylmethoxyphenyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MS7 "Create component" 2010-05-05 RCSB MS7 "Modify aromatic_flag" 2011-06-04 RCSB MS7 "Modify descriptor" 2011-06-04 RCSB #