data_88D # _chem_comp.id 88D _chem_comp.name "N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N2 O2 Se" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-11 _chem_comp.pdbx_modified_date 2017-04-07 _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 411.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88D _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 5UHF _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 88D CAA C1 C 0 1 N N N 185.524 184.072 16.126 5.650 1.302 1.362 CAA 88D 1 88D CAW C2 C 0 1 Y N N 184.634 183.030 16.399 5.561 0.038 0.546 CAW 88D 2 88D CAM C3 C 0 1 Y N N 183.335 183.315 16.807 6.689 -0.734 0.342 CAM 88D 3 88D CAG C4 C 0 1 Y N N 182.436 182.278 17.081 6.608 -1.893 -0.407 CAG 88D 4 88D CAH C5 C 0 1 Y N N 182.896 180.953 16.922 5.400 -2.284 -0.954 CAH 88D 5 88D CAN C6 C 0 1 Y N N 184.196 180.657 16.515 4.269 -1.517 -0.754 CAN 88D 6 88D CAX C7 C 0 1 Y N N 185.047 181.711 16.252 4.345 -0.354 0.003 CAX 88D 7 88D NAQ N1 N 0 1 N N N 186.319 181.517 15.864 3.200 0.422 0.212 NAQ 88D 8 88D C C8 C 0 1 N N N 186.576 180.729 14.783 1.980 -0.145 0.143 C 88D 9 88D O O1 O 0 1 N N N 185.702 180.215 14.088 1.875 -1.345 -0.001 O 88D 10 88D CA C9 C 0 1 N N R 188.067 180.557 14.379 0.744 0.711 0.245 CA 88D 11 88D CB C10 C 0 1 N N N 188.606 179.117 14.641 0.740 1.737 -0.891 CB 88D 12 88D CG C11 C 0 1 Y N N 188.532 178.837 16.004 -0.430 2.672 -0.719 CG 88D 13 88D CD1 C12 C 0 1 Y N N 187.805 177.723 16.418 -0.285 3.832 0.018 CD1 88D 14 88D CE1 C13 C 0 1 Y N N 187.721 177.444 17.777 -1.358 4.689 0.175 CE1 88D 15 88D CZ C14 C 0 1 Y N N 188.375 178.284 18.688 -2.576 4.386 -0.405 CZ 88D 16 88D CE2 C15 C 0 1 Y N N 189.115 179.399 18.282 -2.720 3.226 -1.142 CE2 88D 17 88D CD2 C16 C 0 1 Y N N 189.190 179.666 16.921 -1.646 2.371 -1.304 CD2 88D 18 88D N N2 N 0 1 N N N 188.231 180.928 12.947 -0.447 -0.135 0.142 N 88D 19 88D CAT C17 C 0 1 N N N 187.982 182.208 12.556 -1.611 0.271 0.687 CAT 88D 20 88D OAB O2 O 0 1 N N N 187.619 183.077 13.355 -1.673 1.341 1.263 OAB 88D 21 88D CAY C18 C 0 1 Y N N 188.173 182.493 11.270 -2.800 -0.575 0.585 CAY 88D 22 88D SE SE1 SE 0 0 Y N N 187.892 184.214 10.395 -3.004 -2.345 -0.282 SEAS 88D 23 88D CAJ C19 C 0 1 Y N N 188.480 183.233 8.814 -4.920 -2.453 0.209 CAJ 88D 24 88D CAI C20 C 0 1 Y N N 188.768 181.948 9.132 -5.108 -1.300 0.864 CAI 88D 25 88D CAO C21 C 0 1 Y N N 188.602 181.566 10.409 -4.053 -0.354 1.064 CAO 88D 26 88D H1 H1 H 0 1 N N N 185.445 184.354 15.066 5.883 2.142 0.708 H1 88D 27 88D H2 H2 H 0 1 N N N 185.277 184.940 16.755 4.695 1.482 1.858 H2 88D 28 88D H3 H3 H 0 1 N N N 186.551 183.743 16.342 6.434 1.196 2.112 H3 88D 29 88D H4 H4 H 0 1 N N N 183.019 184.342 16.913 7.634 -0.431 0.768 H4 88D 30 88D H5 H5 H 0 1 N N N 181.426 182.484 17.403 7.491 -2.494 -0.565 H5 88D 31 88D H6 H6 H 0 1 N N N 182.216 180.139 17.123 5.340 -3.190 -1.539 H6 88D 32 88D H7 H7 H 0 1 N N N 184.527 179.634 16.409 3.326 -1.822 -1.182 H7 88D 33 88D H8 H8 H 0 1 N N N 187.070 181.947 16.364 3.285 1.368 0.407 H8 88D 34 88D H9 H9 H 0 1 N N N 188.662 181.252 14.990 0.739 1.231 1.203 H9 88D 35 88D H10 H10 H 0 1 N N N 187.997 178.390 14.083 1.668 2.308 -0.868 H10 88D 36 88D H11 H11 H 0 1 N N N 189.653 179.051 14.309 0.655 1.220 -1.847 H11 88D 37 88D H12 H12 H 0 1 N N N 187.315 177.087 15.695 0.666 4.069 0.471 H12 88D 38 88D H13 H13 H 0 1 N N N 187.159 176.591 18.126 -1.245 5.596 0.752 H13 88D 39 88D H14 H14 H 0 1 N N N 188.305 178.062 19.743 -3.414 5.056 -0.281 H14 88D 40 88D H15 H15 H 0 1 N N N 189.612 180.032 19.003 -3.672 2.990 -1.595 H15 88D 41 88D H16 H16 H 0 1 N N N 189.757 180.515 16.569 -1.758 1.467 -1.883 H16 88D 42 88D H17 H17 H 0 1 N N N 188.521 180.243 12.278 -0.398 -0.988 -0.317 H17 88D 43 88D H18 H18 H 0 1 N N N 188.564 183.656 7.824 -5.632 -3.238 -0.003 H18 88D 44 88D H19 H19 H 0 1 N N N 189.120 181.254 8.383 -6.089 -1.079 1.259 H19 88D 45 88D H20 H20 H 0 1 N N N 188.806 180.554 10.726 -4.259 0.561 1.600 H20 88D 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 88D CAJ CAI DOUB Y N 1 88D CAJ SE SING Y N 2 88D CAI CAO SING Y N 3 88D SE CAY SING Y N 4 88D CAO CAY DOUB Y N 5 88D CAY CAT SING N N 6 88D CAT N SING N N 7 88D CAT OAB DOUB N N 8 88D N CA SING N N 9 88D O C DOUB N N 10 88D CA CB SING N N 11 88D CA C SING N N 12 88D CB CG SING N N 13 88D C NAQ SING N N 14 88D NAQ CAX SING N N 15 88D CG CD1 DOUB Y N 16 88D CG CD2 SING Y N 17 88D CAA CAW SING N N 18 88D CAX CAW DOUB Y N 19 88D CAX CAN SING Y N 20 88D CAW CAM SING Y N 21 88D CD1 CE1 SING Y N 22 88D CAN CAH DOUB Y N 23 88D CAM CAG DOUB Y N 24 88D CD2 CE2 DOUB Y N 25 88D CAH CAG SING Y N 26 88D CE1 CZ DOUB Y N 27 88D CE2 CZ SING Y N 28 88D CAA H1 SING N N 29 88D CAA H2 SING N N 30 88D CAA H3 SING N N 31 88D CAM H4 SING N N 32 88D CAG H5 SING N N 33 88D CAH H6 SING N N 34 88D CAN H7 SING N N 35 88D NAQ H8 SING N N 36 88D CA H9 SING N N 37 88D CB H10 SING N N 38 88D CB H11 SING N N 39 88D CD1 H12 SING N N 40 88D CE1 H13 SING N N 41 88D CZ H14 SING N N 42 88D CE2 H15 SING N N 43 88D CD2 H16 SING N N 44 88D N H17 SING N N 45 88D CAJ H18 SING N N 46 88D CAI H19 SING N N 47 88D CAO H20 SING N N 48 # 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 88D SMILES ACDLabs 12.01 "Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3[se]ccc3" 88D InChI InChI 1.03 "InChI=1S/C21H20N2O2Se/c1-15-8-5-6-11-17(15)22-20(24)18(14-16-9-3-2-4-10-16)23-21(25)19-12-7-13-26-19/h2-13,18H,14H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1" 88D InChIKey InChI 1.03 AGKDXQQYJWMFAB-GOSISDBHSA-N 88D SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3[se]ccc3" 88D SMILES CACTVS 3.385 "Cc1ccccc1NC(=O)[CH](Cc2ccccc2)NC(=O)c3[se]ccc3" 88D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccc[se]3" 88D SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3ccc[se]3" # 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 88D "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide" 88D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{R})-1-[(2-methylphenyl)amino]-1-oxidanylidene-3-phenyl-propan-2-yl]selenophene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 88D "Create component" 2017-01-11 RCSB 88D "Initial release" 2017-04-12 RCSB #