data_AWQ # _chem_comp.id AWQ _chem_comp.name "3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-29 _chem_comp.pdbx_modified_date 2017-09-01 _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 225.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AWQ _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 5OV6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 AWQ C4 C1 C 0 1 Y N N 3.869 -8.186 -17.027 2.105 -1.191 0.568 C4 AWQ 1 AWQ C3 C2 C 0 1 Y N N 3.778 -9.793 -15.470 0.348 -2.102 -0.429 C3 AWQ 2 AWQ C5 C3 C 0 1 N N N 3.546 -6.874 -17.659 3.462 -1.024 1.202 C5 AWQ 3 AWQ C2 C4 C 0 1 Y N N 4.639 -10.225 -16.477 0.060 -0.803 -0.212 C2 AWQ 4 AWQ C6 C5 C 0 1 N N N 5.492 -9.240 -18.714 1.314 1.216 0.848 C6 AWQ 5 AWQ O1 O1 O 0 1 N N N 7.472 -8.186 -19.475 2.188 1.485 -1.324 O1 AWQ 6 AWQ N1 N1 N 0 1 Y N N 3.318 -8.550 -15.824 1.600 -2.348 0.053 N1 AWQ 7 AWQ O2 O2 O 0 1 N N N 7.475 -9.025 -17.432 2.118 3.338 -0.123 O2 AWQ 8 AWQ O3 O3 O 0 1 N N N 6.551 -13.987 -17.004 -4.506 0.543 1.101 O3 AWQ 9 AWQ O4 O4 O 0 1 N N N 4.667 -15.049 -17.383 -3.605 1.028 -0.857 O4 AWQ 10 AWQ C1 C6 C 0 1 Y N N 4.691 -9.208 -17.446 1.178 -0.223 0.419 C1 AWQ 11 AWQ C10 C7 C 0 1 N N N 4.545 -12.699 -17.032 -2.208 -0.200 0.590 C10 AWQ 12 AWQ C11 C8 C 0 1 N N N 5.312 -14.008 -17.151 -3.490 0.502 0.225 C11 AWQ 13 AWQ C7 C9 C 0 1 N N N 5.381 -11.530 -16.521 -1.222 -0.101 -0.576 C7 AWQ 14 AWQ C8 C10 C 0 1 N N N 3.347 -10.448 -14.202 -0.561 -3.112 -1.081 C8 AWQ 15 AWQ C9 C11 C 0 1 N N N 6.934 -8.778 -18.524 1.905 2.022 -0.279 C9 AWQ 16 AWQ H1 H1 H 0 1 N N N 2.669 -6.987 -18.313 4.189 -0.750 0.437 H1 AWQ 17 AWQ H2 H2 H 0 1 N N N 3.326 -6.134 -16.875 3.417 -0.241 1.958 H2 AWQ 18 AWQ H3 H3 H 0 1 N N N 4.405 -6.533 -18.255 3.763 -1.962 1.668 H3 AWQ 19 AWQ H4 H4 H 0 1 N N N 5.008 -8.582 -19.450 0.331 1.613 1.102 H4 AWQ 20 AWQ H5 H5 H 0 1 N N N 5.502 -10.272 -19.095 1.967 1.275 1.719 H5 AWQ 21 AWQ H6 H6 H 0 1 N N N 2.681 -7.996 -15.289 2.055 -3.204 0.033 H6 AWQ 22 AWQ H7 H7 H 0 1 N N N 8.364 -8.691 -17.436 2.500 3.814 -0.874 H7 AWQ 23 AWQ H8 H8 H 0 1 N N N 6.896 -14.867 -17.097 -5.308 1.005 0.822 H8 AWQ 24 AWQ H9 H9 H 0 1 N N N 4.155 -12.436 -18.026 -1.775 0.270 1.472 H9 AWQ 25 AWQ H10 H10 H 0 1 N N N 3.706 -12.853 -16.338 -2.416 -1.249 0.801 H10 AWQ 26 AWQ H11 H11 H 0 1 N N N 5.724 -11.768 -15.503 -1.015 0.948 -0.788 H11 AWQ 27 AWQ H12 H12 H 0 1 N N N 6.252 -11.411 -17.183 -1.656 -0.571 -1.459 H12 AWQ 28 AWQ H13 H13 H 0 1 N N N 4.040 -10.173 -13.393 -0.387 -3.115 -2.158 H13 AWQ 29 AWQ H14 H14 H 0 1 N N N 2.331 -10.114 -13.944 -0.353 -4.102 -0.677 H14 AWQ 30 AWQ H15 H15 H 0 1 N N N 3.352 -11.540 -14.333 -1.599 -2.848 -0.882 H15 AWQ 31 # 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 AWQ O1 C9 DOUB N N 1 AWQ C6 C9 SING N N 2 AWQ C6 C1 SING N N 3 AWQ C9 O2 SING N N 4 AWQ C5 C4 SING N N 5 AWQ C1 C4 DOUB Y N 6 AWQ C1 C2 SING Y N 7 AWQ O4 C11 DOUB N N 8 AWQ C11 C10 SING N N 9 AWQ C11 O3 SING N N 10 AWQ C10 C7 SING N N 11 AWQ C4 N1 SING Y N 12 AWQ C7 C2 SING N N 13 AWQ C2 C3 DOUB Y N 14 AWQ N1 C3 SING Y N 15 AWQ C3 C8 SING N N 16 AWQ C5 H1 SING N N 17 AWQ C5 H2 SING N N 18 AWQ C5 H3 SING N N 19 AWQ C6 H4 SING N N 20 AWQ C6 H5 SING N N 21 AWQ N1 H6 SING N N 22 AWQ O2 H7 SING N N 23 AWQ O3 H8 SING N N 24 AWQ C10 H9 SING N N 25 AWQ C10 H10 SING N N 26 AWQ C7 H11 SING N N 27 AWQ C7 H12 SING N N 28 AWQ C8 H13 SING N N 29 AWQ C8 H14 SING N N 30 AWQ C8 H15 SING N N 31 # 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 AWQ InChI InChI 1.03 "InChI=1S/C11H15NO4/c1-6-8(3-4-10(13)14)9(5-11(15)16)7(2)12-6/h12H,3-5H2,1-2H3,(H,13,14)(H,15,16)" AWQ InChIKey InChI 1.03 KJONRYZJTCYQHI-UHFFFAOYSA-N AWQ SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c(C)c(CC(O)=O)c1CCC(O)=O" AWQ SMILES CACTVS 3.385 "Cc1[nH]c(C)c(CC(O)=O)c1CCC(O)=O" AWQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c([nH]1)C)CC(=O)O)CCC(=O)O" AWQ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c([nH]1)C)CC(=O)O)CCC(=O)O" # 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 AWQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[4-(2-hydroxy-2-oxoethyl)-2,5-dimethyl-1~{H}-pyrrol-3-yl]propanoic 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 AWQ "Create component" 2017-08-29 EBI AWQ "Initial release" 2017-09-06 RCSB #