data_E37 # _chem_comp.id E37 _chem_comp.name "N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H20 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-04 _chem_comp.pdbx_modified_date 2012-06-15 _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 408.470 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E37 _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 4EFS _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 E37 O1 O1 O 0 1 N N N -10.893 -29.339 1.752 4.511 2.466 -1.711 O1 E37 1 E37 C6 C6 C 0 1 N N N -10.201 -28.548 2.338 5.336 2.107 -0.898 C6 E37 2 E37 N1 N1 N 0 1 N N N -9.396 -29.036 3.406 6.557 2.679 -0.879 N1 E37 3 E37 C7 C7 C 0 1 N N S -10.186 -27.072 1.968 4.995 1.027 0.095 C7 E37 4 E37 C8 C8 C 0 1 N N N -10.237 -26.843 0.490 5.952 -0.153 -0.085 C8 E37 5 E37 C9 C9 C 0 1 N N N -10.333 -25.364 0.222 5.687 -1.196 1.002 C9 E37 6 E37 C10 C10 C 0 1 N N N -8.986 -24.691 0.158 6.630 -2.358 0.825 C10 E37 7 E37 O4E O4E O 0 1 N N N -9.096 -23.475 0.360 6.580 -3.399 1.670 O4E E37 8 E37 O4 O4 O 0 1 N N N -8.103 -25.508 -0.070 7.432 -2.352 -0.079 O4 E37 9 E37 N2 N2 N 0 1 N N N -8.992 -26.417 2.453 3.618 0.577 -0.127 N2 E37 10 E37 C11 C11 C 0 1 N N N -9.082 -25.623 3.629 2.592 1.242 0.440 C11 E37 11 E37 O2 O2 O 0 1 N N N -10.141 -25.556 4.193 2.809 2.216 1.135 O2 E37 12 E37 C27 C27 C 0 1 Y N N -7.860 -24.957 4.205 1.206 0.789 0.216 C27 E37 13 E37 C28 C28 C 0 1 Y N N -6.588 -25.374 3.849 0.957 -0.334 -0.578 C28 E37 14 E37 C15 C15 C 0 1 Y N N -5.476 -24.772 4.429 -0.326 -0.754 -0.785 C15 E37 15 E37 C16 C16 C 0 1 Y N N -5.633 -23.742 5.335 -1.391 -0.060 -0.202 C16 E37 16 E37 C17 C17 C 0 1 Y N N -6.900 -23.364 5.728 -1.142 1.063 0.593 C17 E37 17 E37 C14 C14 C 0 1 Y N N -8.005 -23.960 5.147 0.141 1.479 0.804 C14 E37 18 E37 C18 C18 C 0 1 Y N N -4.537 -23.204 5.976 -2.777 -0.514 -0.425 C18 E37 19 E37 C19 C19 C 0 1 Y N N -3.218 -23.651 5.782 -3.880 0.077 0.079 C19 E37 20 E37 C20 C20 C 0 1 Y N N -2.216 -22.865 6.808 -5.063 -0.553 -0.286 C20 E37 21 E37 C29 C29 C 0 1 Y N N -2.961 -22.011 7.633 -4.900 -1.633 -1.074 C29 E37 22 E37 S7 S7 S 0 1 Y N N -4.567 -22.123 7.222 -3.246 -1.902 -1.396 S7 E37 23 E37 C21 C21 C 0 1 Y N N -0.721 -23.083 6.870 -6.397 -0.075 0.155 C21 E37 24 E37 C22 C22 C 0 1 Y N N 0.035 -22.232 7.594 -7.549 -0.750 -0.245 C22 E37 25 E37 C23 C23 C 0 1 Y N N 1.421 -22.489 7.645 -8.786 -0.301 0.169 C23 E37 26 E37 C24 C24 C 0 1 Y N N 1.943 -23.626 6.948 -8.885 0.816 0.979 C24 E37 27 E37 C25 C25 C 0 1 Y N N 1.058 -24.470 6.240 -7.745 1.489 1.379 C25 E37 28 E37 C26 C26 C 0 1 Y N N -0.249 -24.133 6.255 -6.501 1.046 0.976 C26 E37 29 E37 H1 H1 H 0 1 N N N -9.419 -30.006 3.646 6.775 3.377 -1.516 H1 E37 30 E37 H2 H2 H 0 1 N N N -8.808 -28.408 3.916 7.217 2.392 -0.229 H2 E37 31 E37 H3 H3 H 0 1 N N N -11.067 -26.597 2.424 5.090 1.420 1.107 H3 E37 32 E37 H4 H4 H 0 1 N N N -11.117 -27.351 0.069 5.794 -0.602 -1.066 H4 E37 33 E37 H5 H5 H 0 1 N N N -9.325 -27.243 0.024 6.981 0.199 -0.008 H5 E37 34 E37 H6 H6 H 0 1 N N N -10.920 -24.899 1.028 5.845 -0.747 1.983 H6 E37 35 E37 H7 H7 H 0 1 N N N -10.846 -25.214 -0.739 4.659 -1.548 0.925 H7 E37 36 E37 H8 H8 H 0 1 N N N -8.238 -23.069 0.325 7.204 -4.121 1.516 H8 E37 37 E37 H9 H9 H 0 1 N N N -8.122 -26.520 1.972 3.445 -0.200 -0.681 H9 E37 38 E37 H10 H10 H 0 1 N N N -6.460 -26.164 3.124 1.779 -0.870 -1.029 H10 E37 39 E37 H11 H11 H 0 1 N N N -4.484 -25.112 4.169 -0.518 -1.622 -1.398 H11 E37 40 E37 H12 H12 H 0 1 N N N -7.029 -22.606 6.486 -1.965 1.599 1.042 H12 E37 41 E37 H13 H13 H 0 1 N N N -8.995 -23.640 5.435 0.334 2.344 1.421 H13 E37 42 E37 H14 H14 H 0 1 N N N -2.913 -24.399 5.065 -3.846 0.955 0.707 H14 E37 43 E37 H15 H15 H 0 1 N N N -2.556 -21.381 8.411 -5.706 -2.244 -1.453 H15 E37 44 E37 H16 H16 H 0 1 N N N -0.402 -21.391 8.112 -7.473 -1.622 -0.878 H16 E37 45 E37 H17 H17 H 0 1 N N N 2.079 -21.838 8.201 -9.680 -0.823 -0.140 H17 E37 46 E37 H18 H18 H 0 1 N N N 3.002 -23.836 6.963 -9.855 1.163 1.301 H18 E37 47 E37 H19 H19 H 0 1 N N N 1.411 -25.343 5.712 -7.827 2.358 2.015 H19 E37 48 E37 H20 H20 H 0 1 N N N -0.944 -24.769 5.728 -5.611 1.573 1.288 H20 E37 49 # 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 E37 O4 C10 DOUB N N 1 E37 C10 C9 SING N N 2 E37 C10 O4E SING N N 3 E37 C9 C8 SING N N 4 E37 C8 C7 SING N N 5 E37 O1 C6 DOUB N N 6 E37 C7 C6 SING N N 7 E37 C7 N2 SING N N 8 E37 C6 N1 SING N N 9 E37 N2 C11 SING N N 10 E37 C11 O2 DOUB N N 11 E37 C11 C27 SING N N 12 E37 C28 C27 DOUB Y N 13 E37 C28 C15 SING Y N 14 E37 C27 C14 SING Y N 15 E37 C15 C16 DOUB Y N 16 E37 C14 C17 DOUB Y N 17 E37 C16 C17 SING Y N 18 E37 C16 C18 SING N N 19 E37 C19 C18 DOUB Y N 20 E37 C19 C20 SING Y N 21 E37 C18 S7 SING Y N 22 E37 C25 C26 DOUB Y N 23 E37 C25 C24 SING Y N 24 E37 C26 C21 SING Y N 25 E37 C20 C21 SING N N 26 E37 C20 C29 DOUB Y N 27 E37 C21 C22 DOUB Y N 28 E37 C24 C23 DOUB Y N 29 E37 S7 C29 SING Y N 30 E37 C22 C23 SING Y N 31 E37 N1 H1 SING N N 32 E37 N1 H2 SING N N 33 E37 C7 H3 SING N N 34 E37 C8 H4 SING N N 35 E37 C8 H5 SING N N 36 E37 C9 H6 SING N N 37 E37 C9 H7 SING N N 38 E37 O4E H8 SING N N 39 E37 N2 H9 SING N N 40 E37 C28 H10 SING N N 41 E37 C15 H11 SING N N 42 E37 C17 H12 SING N N 43 E37 C14 H13 SING N N 44 E37 C19 H14 SING N N 45 E37 C29 H15 SING N N 46 E37 C22 H16 SING N N 47 E37 C23 H17 SING N N 48 E37 C24 H18 SING N N 49 E37 C25 H19 SING N N 50 E37 C26 H20 SING N N 51 # 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 E37 SMILES ACDLabs 12.01 "O=C(O)CCC(C(=O)N)NC(=O)c3ccc(c2scc(c1ccccc1)c2)cc3" E37 InChI InChI 1.03 "InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1" E37 InChIKey InChI 1.03 ADDJDJQFPKUMAF-SFHVURJKSA-N E37 SMILES_CANONICAL CACTVS 3.370 "NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3" E37 SMILES CACTVS 3.370 "NC(=O)[CH](CCC(O)=O)NC(=O)c1ccc(cc1)c2scc(c2)c3ccccc3" E37 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(sc2)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N" E37 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cc(sc2)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)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 E37 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine" E37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4S)-5-azanyl-5-oxidanylidene-4-[[4-(4-phenylthiophen-2-yl)phenyl]carbonylamino]pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E37 "Create component" 2012-05-04 RCSB #