data_B7U # _chem_comp.id B7U _chem_comp.name "(2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-21 _chem_comp.pdbx_modified_date 2019-12-27 _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 253.339 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7U _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 6J1T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 B7U O01 O1 O 0 1 N N N -7.156 2.250 10.644 0.960 -1.224 0.091 O01 B7U 1 B7U C02 C1 C 0 1 N N N -7.144 2.833 9.609 0.596 -0.117 -0.243 C02 B7U 2 B7U C03 C2 C 0 1 N N S -6.941 4.345 9.564 1.605 0.990 -0.407 C03 B7U 3 B7U C04 C3 C 0 1 N N N -8.179 4.967 10.182 1.269 2.133 0.553 C04 B7U 4 B7U C05 C4 C 0 1 Y N N -5.728 4.887 10.321 2.983 0.464 -0.099 C05 B7U 5 B7U C06 C5 C 0 1 Y N N -4.985 4.110 11.193 3.970 0.503 -1.066 C06 B7U 6 B7U C07 C6 C 0 1 Y N N -3.900 4.655 11.854 5.234 0.020 -0.784 C07 B7U 7 B7U C08 C7 C 0 1 Y N N -3.561 5.980 11.647 5.511 -0.502 0.466 C08 B7U 8 B7U C09 C8 C 0 1 Y N N -4.302 6.763 10.780 4.524 -0.541 1.433 C09 B7U 9 B7U C10 C9 C 0 1 Y N N -5.386 6.213 10.121 3.262 -0.053 1.152 C10 B7U 10 B7U N11 N1 N 0 1 N N N -7.375 2.202 8.318 -0.711 0.122 -0.473 N11 B7U 11 B7U C12 C10 C 0 1 N N R -7.613 0.796 8.029 -1.691 -0.956 -0.319 C12 B7U 12 B7U C13 C11 C 0 1 N N N -6.863 -0.138 8.975 -1.763 -1.768 -1.613 C13 B7U 13 B7U C14 C12 C 0 1 Y N N -7.088 0.579 6.611 -3.045 -0.365 -0.021 C14 B7U 14 B7U C15 C13 C 0 1 Y N N -7.126 1.629 5.707 -3.873 -0.967 0.908 C15 B7U 15 B7U C16 C14 C 0 1 Y N N -6.646 1.450 4.420 -5.115 -0.426 1.180 C16 B7U 16 B7U C17 C15 C 0 1 Y N N -6.123 0.225 4.037 -5.529 0.719 0.525 C17 B7U 17 B7U C18 C16 C 0 1 Y N N -6.080 -0.823 4.941 -4.701 1.322 -0.403 C18 B7U 18 B7U C19 C17 C 0 1 Y N N -6.561 -0.646 6.229 -3.456 0.783 -0.672 C19 B7U 19 B7U H1 H1 H 0 1 N N N -6.871 4.661 8.513 1.577 1.358 -1.433 H1 B7U 20 B7U H2 H2 H 0 1 N N N -8.083 6.063 10.174 1.297 1.765 1.579 H2 B7U 21 B7U H3 H3 H 0 1 N N N -9.066 4.673 9.601 1.999 2.934 0.434 H3 B7U 22 B7U H4 H4 H 0 1 N N N -8.287 4.616 11.219 0.272 2.514 0.331 H4 B7U 23 B7U H5 H5 H 0 1 N N N -5.253 3.077 11.357 3.753 0.910 -2.043 H5 B7U 24 B7U H6 H6 H 0 1 N N N -3.318 4.047 12.531 6.004 0.050 -1.540 H6 B7U 25 B7U H7 H7 H 0 1 N N N -2.714 6.405 12.165 6.498 -0.880 0.686 H7 B7U 26 B7U H8 H8 H 0 1 N N N -4.036 7.797 10.619 4.741 -0.949 2.409 H8 B7U 27 B7U H9 H9 H 0 1 N N N -5.969 6.822 9.446 2.492 -0.079 1.910 H9 B7U 28 B7U H10 H10 H 0 1 N N N -7.369 2.814 7.527 -1.002 1.008 -0.740 H10 B7U 29 B7U H11 H11 H 0 1 N N N -8.689 0.570 8.063 -1.390 -1.606 0.502 H11 B7U 30 B7U H12 H12 H 0 1 N N N -7.230 0.007 10.002 -2.064 -1.118 -2.434 H12 B7U 31 B7U H13 H13 H 0 1 N N N -7.031 -1.181 8.669 -0.783 -2.196 -1.828 H13 B7U 32 B7U H14 H14 H 0 1 N N N -5.787 0.087 8.936 -2.492 -2.570 -1.498 H14 B7U 33 B7U H15 H15 H 0 1 N N N -7.529 2.585 6.006 -3.549 -1.862 1.419 H15 B7U 34 B7U H16 H16 H 0 1 N N N -6.679 2.266 3.714 -5.762 -0.897 1.906 H16 B7U 35 B7U H17 H17 H 0 1 N N N -5.749 0.088 3.033 -6.500 1.142 0.738 H17 B7U 36 B7U H18 H18 H 0 1 N N N -5.672 -1.778 4.643 -5.024 2.216 -0.916 H18 B7U 37 B7U H19 H19 H 0 1 N N N -6.525 -1.462 6.935 -2.809 1.254 -1.397 H19 B7U 38 # # 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 B7U C17 C16 DOUB Y N 1 B7U C17 C18 SING Y N 2 B7U C16 C15 SING Y N 3 B7U C18 C19 DOUB Y N 4 B7U C15 C14 DOUB Y N 5 B7U C19 C14 SING Y N 6 B7U C14 C12 SING N N 7 B7U C12 N11 SING N N 8 B7U C12 C13 SING N N 9 B7U N11 C02 SING N N 10 B7U C03 C02 SING N N 11 B7U C03 C04 SING N N 12 B7U C03 C05 SING N N 13 B7U C02 O01 DOUB N N 14 B7U C10 C05 DOUB Y N 15 B7U C10 C09 SING Y N 16 B7U C05 C06 SING Y N 17 B7U C09 C08 DOUB Y N 18 B7U C06 C07 DOUB Y N 19 B7U C08 C07 SING Y N 20 B7U C03 H1 SING N N 21 B7U C04 H2 SING N N 22 B7U C04 H3 SING N N 23 B7U C04 H4 SING N N 24 B7U C06 H5 SING N N 25 B7U C07 H6 SING N N 26 B7U C08 H7 SING N N 27 B7U C09 H8 SING N N 28 B7U C10 H9 SING N N 29 B7U N11 H10 SING N N 30 B7U C12 H11 SING N N 31 B7U C13 H12 SING N N 32 B7U C13 H13 SING N N 33 B7U C13 H14 SING N N 34 B7U C15 H15 SING N N 35 B7U C16 H16 SING N N 36 B7U C17 H17 SING N N 37 B7U C18 H18 SING N N 38 B7U C19 H19 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 B7U SMILES ACDLabs 12.01 "O=C(C(C)c1ccccc1)NC(C)c2ccccc2" B7U InChI InChI 1.03 "InChI=1S/C17H19NO/c1-13(15-9-5-3-6-10-15)17(19)18-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,18,19)/t13-,14+/m0/s1" B7U InChIKey InChI 1.03 ZWNCJNODOVPNTF-UONOGXRCSA-N B7U SMILES_CANONICAL CACTVS 3.385 "C[C@@H](NC(=O)[C@@H](C)c1ccccc1)c2ccccc2" B7U SMILES CACTVS 3.385 "C[CH](NC(=O)[CH](C)c1ccccc1)c2ccccc2" B7U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccccc1)C(=O)N[C@H](C)c2ccccc2" B7U SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccccc1)C(=O)NC(C)c2ccccc2" # # 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 B7U "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide" B7U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-phenyl-~{N}-[(1~{R})-1-phenylethyl]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 B7U "Create component" 2019-01-21 PDBJ B7U "Initial release" 2020-01-01 RCSB ##