data_MQ4 # _chem_comp.id MQ4 _chem_comp.name "(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 F3 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-10 _chem_comp.pdbx_modified_date 2019-09-13 _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 237.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQ4 _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 6OIA _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 MQ4 C1 C1 C 0 1 N N N 48.303 -36.152 -58.153 2.079 0.849 0.475 C1 MQ4 1 MQ4 C2 C2 C 0 1 N N N 51.556 -34.942 -54.612 -2.019 -1.336 0.565 C2 MQ4 2 MQ4 C3 C3 C 0 1 N N S 51.127 -36.392 -54.406 -2.225 -0.343 -0.603 C3 MQ4 3 MQ4 C9 C4 C 0 1 N N N 50.749 -35.797 -58.810 2.005 -0.538 -1.579 C9 MQ4 4 MQ4 C4 C5 C 0 1 N N N 49.929 -36.617 -55.333 -0.866 0.393 -0.627 C4 MQ4 5 MQ4 C5 C6 C 0 1 N N N 50.167 -35.582 -56.406 0.111 -0.581 -0.008 C5 MQ4 6 MQ4 C6 C7 C 0 1 N N N 51.013 -34.678 -55.987 -0.523 -1.530 0.646 C6 MQ4 7 MQ4 N10 N1 N 0 1 N N N 51.360 -33.579 -56.796 0.101 -2.571 1.322 N10 MQ4 8 MQ4 C7 C8 C 0 1 N N N 50.798 -36.624 -52.964 -3.352 0.613 -0.307 C7 MQ4 9 MQ4 C8 C9 C 0 1 N N S 49.638 -35.455 -57.817 1.610 -0.478 -0.126 C8 MQ4 10 MQ4 F1 F1 F 0 1 N N N 47.445 -35.214 -58.519 3.470 0.944 0.366 F1 MQ4 11 MQ4 F3 F2 F 0 1 N N N 47.747 -36.794 -57.140 1.483 1.910 -0.214 F3 MQ4 12 MQ4 F4 F3 F 0 1 N N N 48.488 -36.974 -59.172 1.712 0.905 1.824 F4 MQ4 13 MQ4 O11 O1 O 0 1 N N N 49.869 -35.972 -52.433 -3.136 1.799 -0.241 O11 MQ4 14 MQ4 O12 O2 O 0 1 N N N 51.491 -37.458 -52.349 -4.596 0.145 -0.116 O12 MQ4 15 MQ4 O6 O3 O 0 1 N N N 50.496 -35.745 -60.006 2.732 -1.418 -1.971 O6 MQ4 16 MQ4 H1 H1 H 0 1 N N N 52.650 -34.836 -54.582 -2.398 -0.912 1.495 H1 MQ4 17 MQ4 H2 H2 H 0 1 N N N 51.103 -34.276 -53.863 -2.515 -2.282 0.350 H2 MQ4 18 MQ4 H3 H3 H 0 1 N N N 51.948 -37.059 -54.709 -2.401 -0.873 -1.539 H3 MQ4 19 MQ4 H4 H4 H 0 1 N Y N 51.733 -36.078 -58.464 1.637 0.206 -2.270 H4 MQ4 20 MQ4 H5 H5 H 0 1 N N N 48.978 -36.439 -54.809 -0.576 0.621 -1.653 H5 MQ4 21 MQ4 H6 H6 H 0 1 N N N 49.932 -37.635 -55.751 -0.919 1.307 -0.036 H6 MQ4 22 MQ4 H7 H7 H 0 1 N N N 52.014 -33.000 -56.310 1.069 -2.632 1.332 H7 MQ4 23 MQ4 H8 H8 H 0 1 N N N 51.773 -33.908 -57.645 -0.432 -3.237 1.784 H8 MQ4 24 MQ4 H9 H9 H 0 1 N N N 49.444 -34.382 -57.960 2.074 -1.305 0.411 H9 MQ4 25 MQ4 H10 H10 H 0 1 N N N 51.200 -37.507 -51.446 -5.286 0.797 0.071 H10 MQ4 26 # # 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 MQ4 O6 C9 DOUB N N 1 MQ4 F4 C1 SING N N 2 MQ4 C9 C8 SING N N 3 MQ4 F1 C1 SING N N 4 MQ4 C1 C8 SING N N 5 MQ4 C1 F3 SING N N 6 MQ4 C8 C5 SING N N 7 MQ4 N10 C6 SING N N 8 MQ4 C5 C6 DOUB N N 9 MQ4 C5 C4 SING N N 10 MQ4 C6 C2 SING N N 11 MQ4 C4 C3 SING N N 12 MQ4 C2 C3 SING N N 13 MQ4 C3 C7 SING N N 14 MQ4 C7 O11 DOUB N N 15 MQ4 C7 O12 SING N N 16 MQ4 C2 H1 SING N N 17 MQ4 C2 H2 SING N N 18 MQ4 C3 H3 SING N N 19 MQ4 C9 H4 SING N N 20 MQ4 C4 H5 SING N N 21 MQ4 C4 H6 SING N N 22 MQ4 N10 H7 SING N N 23 MQ4 N10 H8 SING N N 24 MQ4 C8 H9 SING N N 25 MQ4 O12 H10 SING N N 26 # # 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 MQ4 SMILES ACDLabs 12.01 "C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F" MQ4 InChI InChI 1.03 "InChI=1S/C9H10F3NO3/c10-9(11,12)6(3-14)5-1-4(8(15)16)2-7(5)13/h3-4,6H,1-2,13H2,(H,15,16)/t4-,6+/m0/s1" MQ4 InChIKey InChI 1.03 FRXHJQNUUVTCON-UJURSFKZSA-N MQ4 SMILES_CANONICAL CACTVS 3.385 "NC1=C(C[C@@H](C1)C(O)=O)[C@@H](C=O)C(F)(F)F" MQ4 SMILES CACTVS 3.385 "NC1=C(C[CH](C1)C(O)=O)[CH](C=O)C(F)(F)F" MQ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H](CC(=C1[C@@H](C=O)C(F)(F)F)N)C(=O)O" MQ4 SMILES "OpenEye OEToolkits" 2.0.7 "C1C(CC(=C1C(C=O)C(F)(F)F)N)C(=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 MQ4 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid" MQ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S})-3-azanyl-4-[(2~{S})-1,1,1-tris(fluoranyl)-3-oxidanylidene-propan-2-yl]cyclopent-3-ene-1-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 MQ4 "Create component" 2019-04-10 RCSB MQ4 "Initial release" 2019-09-18 RCSB ##