data_6QR # _chem_comp.id 6QR _chem_comp.name "(2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 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 2016-05-25 _chem_comp.pdbx_modified_date 2016-11-04 _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 360.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6QR _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 5K69 _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 6QR C10 C1 C 0 1 Y N N -0.123 1.251 51.842 -2.313 -0.478 -1.623 C10 6QR 1 6QR C11 C2 C 0 1 Y N N -1.588 -0.012 50.464 -4.374 -0.905 -0.818 C11 6QR 2 6QR C13 C3 C 0 1 Y N N -2.517 -1.667 52.051 -4.310 0.181 1.350 C13 6QR 3 6QR C14 C4 C 0 1 Y N N -3.271 -2.171 50.927 -5.595 -0.222 1.580 C14 6QR 4 6QR C15 C5 C 0 1 Y N N -3.159 -1.585 49.624 -6.283 -0.961 0.627 C15 6QR 5 6QR C16 C6 C 0 1 Y N N -2.310 -0.503 49.412 -5.683 -1.302 -0.565 C16 6QR 6 6QR C18 C7 C 0 1 N N N 0.414 0.026 56.854 0.586 -1.308 0.661 C18 6QR 7 6QR C1 C8 C 0 1 N N N 4.175 -1.407 56.861 2.893 -1.090 1.482 C1 6QR 8 6QR O1 O1 O 0 1 N N N 4.554 -0.690 55.943 2.541 -1.991 2.205 O1 6QR 9 6QR N1 N1 N 0 1 N N N 2.396 -2.383 55.342 2.609 0.974 -0.421 N1 6QR 10 6QR S1 S1 S 0 1 N N N -0.331 0.161 54.288 -1.039 0.987 0.370 S1 6QR 11 6QR C12 C9 C 0 1 Y N N -1.663 -0.584 51.856 -3.682 -0.154 0.150 C12 6QR 12 6QR C17 C10 C 0 1 N N R 0.450 -1.444 56.352 0.899 -0.676 -0.697 C17 6QR 13 6QR C2 C11 C 0 1 N N S 2.763 -1.215 57.434 3.214 -1.367 0.036 C2 6QR 14 6QR O2 O2 O 0 1 N N N 1.972 -0.682 59.620 5.457 -2.044 0.629 O2 6QR 15 6QR N2 N2 N 0 1 Y N N -0.635 1.056 50.652 -3.521 -1.084 -1.884 N2 6QR 16 6QR C3 C12 C 0 1 N N S 2.863 -1.493 58.914 4.710 -1.154 -0.203 C3 6QR 17 6QR O3 O3 O 0 1 N N N 2.853 -0.602 52.878 2.526 3.764 0.285 O3 6QR 18 6QR C4 C13 C 0 1 N N N 2.567 -2.921 59.281 5.037 -1.434 -1.672 C4 6QR 19 6QR O4 O4 O 0 1 N N N 1.485 -1.943 51.862 0.322 3.576 0.125 O4 6QR 20 6QR C5 C14 C 0 1 N N S 1.802 -2.079 56.643 2.415 -0.414 -0.855 C5 6QR 21 6QR C6 C15 C 0 1 N N N 1.475 -1.973 54.255 1.518 1.629 -0.375 C6 6QR 22 6QR C7 C16 C 0 1 N N N 1.967 -1.484 52.929 1.412 3.052 0.027 C7 6QR 23 6QR C8 C17 C 0 1 N N R 0.239 -1.428 54.905 0.344 0.767 -0.783 C8 6QR 24 6QR C9 C18 C 0 1 Y N N -0.721 0.290 52.522 -2.348 0.099 -0.406 C9 6QR 25 6QR H1 H1 H 0 1 N N N 0.590 1.991 52.174 -1.464 -0.471 -2.290 H1 6QR 26 6QR H2 H2 H 0 1 N N N -2.614 -2.122 53.026 -3.782 0.758 2.095 H2 6QR 27 6QR H3 H3 H 0 1 N N N -3.935 -3.010 51.072 -6.080 0.038 2.510 H3 6QR 28 6QR H4 H4 H 0 1 N N N -3.736 -1.985 48.803 -7.298 -1.273 0.823 H4 6QR 29 6QR H5 H5 H 0 1 N N N -2.223 -0.058 48.432 -6.228 -1.874 -1.301 H5 6QR 30 6QR H6 H6 H 0 1 N N N 0.570 0.046 57.943 0.877 -0.622 1.456 H6 6QR 31 6QR H7 H7 H 0 1 N N N 1.210 0.602 56.359 -0.483 -1.511 0.730 H7 6QR 32 6QR H8 H8 H 0 1 N N N -0.563 0.471 56.616 1.141 -2.241 0.764 H8 6QR 33 6QR H9 H9 H 0 1 N N N 4.828 -2.167 57.264 2.977 -0.087 1.872 H9 6QR 34 6QR H12 H12 H 0 1 N N N -0.344 -2.018 56.851 0.519 -1.293 -1.512 H12 6QR 35 6QR H13 H13 H 0 1 N N N 2.477 -0.162 57.296 2.951 -2.397 -0.205 H13 6QR 36 6QR H14 H14 H 0 1 N N N 2.044 -0.866 60.549 6.416 -1.964 0.530 H14 6QR 37 6QR H15 H15 H 0 1 N N N -0.369 1.639 49.884 -3.739 -1.565 -2.697 H15 6QR 38 6QR H16 H16 H 0 1 N N N 3.892 -1.268 59.231 4.974 -0.124 0.037 H16 6QR 39 6QR H17 H17 H 0 1 N N N 3.043 -0.396 51.970 2.407 4.688 0.544 H17 6QR 40 6QR H18 H18 H 0 1 N N N 2.659 -3.047 60.370 4.773 -2.464 -1.912 H18 6QR 41 6QR H19 H19 H 0 1 N N N 1.544 -3.175 58.968 4.467 -0.756 -2.306 H19 6QR 42 6QR H20 H20 H 0 1 N N N 3.282 -3.586 58.773 6.103 -1.283 -1.842 H20 6QR 43 6QR H21 H21 H 0 1 N N N 1.636 -3.016 57.195 2.712 -0.530 -1.897 H21 6QR 44 6QR H23 H23 H 0 1 N N N -0.584 -2.121 54.677 0.033 1.000 -1.801 H23 6QR 45 # 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 6QR C16 C15 DOUB Y N 1 6QR C16 C11 SING Y N 2 6QR C15 C14 SING Y N 3 6QR C11 N2 SING Y N 4 6QR C11 C12 DOUB Y N 5 6QR N2 C10 SING Y N 6 6QR C14 C13 DOUB Y N 7 6QR C10 C9 DOUB Y N 8 6QR C12 C13 SING Y N 9 6QR C12 C9 SING Y N 10 6QR O4 C7 DOUB N N 11 6QR C9 S1 SING N N 12 6QR O3 C7 SING N N 13 6QR C7 C6 SING N N 14 6QR C6 C8 SING N N 15 6QR C6 N1 DOUB N N 16 6QR S1 C8 SING N N 17 6QR C8 C17 SING N N 18 6QR N1 C5 SING N N 19 6QR O1 C1 DOUB N N 20 6QR C17 C5 SING N N 21 6QR C17 C18 SING N N 22 6QR C5 C2 SING N N 23 6QR C1 C2 SING N N 24 6QR C2 C3 SING N N 25 6QR C3 C4 SING N N 26 6QR C3 O2 SING N N 27 6QR C10 H1 SING N N 28 6QR C13 H2 SING N N 29 6QR C14 H3 SING N N 30 6QR C15 H4 SING N N 31 6QR C16 H5 SING N N 32 6QR C18 H6 SING N N 33 6QR C18 H7 SING N N 34 6QR C18 H8 SING N N 35 6QR C1 H9 SING N N 36 6QR C17 H12 SING N N 37 6QR C2 H13 SING N N 38 6QR O2 H14 SING N N 39 6QR N2 H15 SING N N 40 6QR C3 H16 SING N N 41 6QR O3 H17 SING N N 42 6QR C4 H18 SING N N 43 6QR C4 H19 SING N N 44 6QR C4 H20 SING N N 45 6QR C5 H21 SING N N 46 6QR C8 H23 SING N N 47 # 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 6QR InChI InChI 1.03 "InChI=1S/C18H20N2O4S/c1-9-15(12(8-21)10(2)22)20-16(18(23)24)17(9)25-14-7-19-13-6-4-3-5-11(13)14/h3-10,12,15,17,19,22H,1-2H3,(H,23,24)/t9-,10+,12-,15-,17-/m1/s1" 6QR InChIKey InChI 1.03 AXGRCXYYLJVWGE-PQRHUAHCSA-N 6QR SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](Sc2c[nH]c3ccccc23)[C@@H]1C)C(O)=O" 6QR SMILES CACTVS 3.385 "C[CH](O)[CH](C=O)[CH]1N=C([CH](Sc2c[nH]c3ccccc23)[CH]1C)C(O)=O" 6QR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@H](C)O)C(=O)O)Sc2c[nH]c3c2cccc3" 6QR SMILES "OpenEye OEToolkits" 2.0.5 "CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)Sc2c[nH]c3c2cccc3" # 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 6QR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S},3~{R},4~{R})-4-(1~{H}-indol-3-ylsulfanyl)-3-methyl-2-[(2~{S},3~{S})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic 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 6QR "Create component" 2016-05-25 RCSB 6QR "Other modification" 2016-06-02 RCSB 6QR "Modify model coordinates code" 2016-06-24 RCSB 6QR "Initial release" 2016-11-09 RCSB #