data_7WH # _chem_comp.id 7WH _chem_comp.name "2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-09 _chem_comp.pdbx_modified_date 2016-01-08 _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 302.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7WH _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 5A7O _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 7WH O4 O4 O 0 1 N N N -44.334 -60.080 8.450 2.576 0.783 0.752 O4 7WH 1 7WH C2 C2 C 0 1 N N N -45.077 -59.234 7.966 3.384 0.371 -0.053 C2 7WH 2 7WH C1 C1 C 0 1 N N N -46.552 -59.203 8.380 4.715 1.061 -0.206 C1 7WH 3 7WH O O O 0 1 N N N -46.702 -58.057 9.183 4.786 2.164 0.700 O 7WH 4 7WH C C C 0 1 N N N -47.602 -58.244 10.245 6.015 2.891 0.635 C 7WH 5 7WH N N N 0 1 N N N -44.704 -58.234 7.031 3.094 -0.708 -0.807 N 7WH 6 7WH C3 C3 C 0 1 Y N N -43.421 -57.963 6.415 1.898 -1.407 -0.598 C3 7WH 7 7WH C8 C8 C 0 1 Y N N -43.371 -57.220 5.221 0.749 -0.721 -0.237 C8 7WH 8 7WH C7 C7 C 0 1 Y N N -42.143 -56.897 4.633 -0.439 -1.418 -0.030 C7 7WH 9 7WH C6 C6 C 0 1 Y N N -40.966 -57.309 5.244 -0.466 -2.807 -0.189 C6 7WH 10 7WH O3 O3 O 0 1 N N N -39.748 -57.125 4.666 -1.622 -3.493 0.011 O3 7WH 11 7WH C5 C5 C 0 1 Y N N -40.988 -58.067 6.437 0.688 -3.483 -0.550 C5 7WH 12 7WH C4 C4 C 0 1 Y N N -42.221 -58.397 7.011 1.863 -2.787 -0.759 C4 7WH 13 7WH C9 C9 C 0 1 Y N N -42.121 -55.985 3.503 -1.671 -0.689 0.357 C9 7WH 14 7WH N1 N1 N 0 1 Y N N -40.958 -55.273 3.312 -2.390 -1.116 1.386 N1 7WH 15 7WH C13 C13 C 0 1 Y N N -40.899 -54.381 2.302 -3.491 -0.503 1.769 C13 7WH 16 7WH C12 C12 C 0 1 Y N N -41.974 -54.172 1.425 -3.948 0.621 1.107 C12 7WH 17 7WH C11 C11 C 0 1 Y N N -43.130 -54.888 1.678 -3.224 1.111 0.014 C11 7WH 18 7WH C10 C10 C 0 1 Y N N -43.241 -55.753 2.726 -2.059 0.440 -0.362 C10 7WH 19 7WH C14 C14 C 0 1 N N N -44.252 -54.819 0.754 -3.680 2.312 -0.722 C14 7WH 20 7WH O2 O2 O 0 1 N N N -44.184 -54.526 -0.422 -3.040 2.724 -1.669 O2 7WH 21 7WH O1 O1 O 0 1 N N N -45.450 -55.115 1.248 -4.805 2.948 -0.342 O1 7WH 22 7WH H11C H11C H 0 0 N N N -47.198 -59.135 7.492 5.517 0.356 0.016 H11C 7WH 23 7WH H12C H12C H 0 0 N N N -46.808 -60.107 8.952 4.821 1.422 -1.229 H12C 7WH 24 7WH H H H 0 1 N N N -45.443 -57.620 6.754 3.713 -1.001 -1.494 H 7WH 25 7WH HC1 HC1 H 0 1 N N N -47.675 -57.317 10.832 5.991 3.711 1.352 HC1 7WH 26 7WH HC2 HC2 H 0 1 N N N -48.593 -58.503 9.844 6.844 2.224 0.874 HC2 7WH 27 7WH HC3 HC3 H 0 1 N N N -47.243 -59.059 10.890 6.149 3.290 -0.371 HC3 7WH 28 7WH H8 H8 H 0 1 N N N -44.289 -56.896 4.754 0.775 0.352 -0.115 H8 7WH 29 7WH H4 H4 H 0 1 N N N -42.252 -58.987 7.915 2.760 -3.318 -1.044 H4 7WH 30 7WH H5 H5 H 0 1 N N N -40.066 -58.387 6.899 0.669 -4.556 -0.672 H5 7WH 31 7WH H10 H10 H 0 1 N N N -44.178 -56.244 2.943 -1.470 0.789 -1.197 H10 7WH 32 7WH H13 H13 H 0 1 N N N -39.994 -53.808 2.164 -4.046 -0.885 2.613 H13 7WH 33 7WH H12 H12 H 0 1 N N N -41.902 -53.486 0.594 -4.852 1.115 1.430 H12 7WH 34 7WH H1 H1 H 0 1 N N N -46.102 -55.046 0.561 -5.062 3.728 -0.853 H1 7WH 35 7WH H3 H3 H 0 1 N N N -39.071 -57.472 5.235 -2.164 -3.590 -0.784 H3 7WH 36 # 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 7WH O4 C2 DOUB N N 1 7WH C2 C1 SING N N 2 7WH C2 N SING N N 3 7WH C1 O SING N N 4 7WH O C SING N N 5 7WH N C3 SING N N 6 7WH C3 C8 SING Y N 7 7WH C3 C4 DOUB Y N 8 7WH C8 C7 DOUB Y N 9 7WH C7 C6 SING Y N 10 7WH C7 C9 SING N N 11 7WH C6 O3 SING N N 12 7WH C6 C5 DOUB Y N 13 7WH C5 C4 SING Y N 14 7WH C9 N1 DOUB Y N 15 7WH C9 C10 SING Y N 16 7WH N1 C13 SING Y N 17 7WH C13 C12 DOUB Y N 18 7WH C12 C11 SING Y N 19 7WH C11 C10 DOUB Y N 20 7WH C11 C14 SING N N 21 7WH C14 O2 DOUB N N 22 7WH C14 O1 SING N N 23 7WH C1 H11C SING N N 24 7WH C1 H12C SING N N 25 7WH N H SING N N 26 7WH C HC1 SING N N 27 7WH C HC2 SING N N 28 7WH C HC3 SING N N 29 7WH C8 H8 SING N N 30 7WH C4 H4 SING N N 31 7WH C5 H5 SING N N 32 7WH C10 H10 SING N N 33 7WH C13 H13 SING N N 34 7WH C12 H12 SING N N 35 7WH O1 H1 SING N N 36 7WH O3 H3 SING N N 37 # 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 7WH InChI InChI 1.03 "InChI=1S/C15H14N2O5/c1-22-8-14(19)17-10-2-3-13(18)11(7-10)12-6-9(15(20)21)4-5-16-12/h2-7,18H,8H2,1H3,(H,17,19)(H,20,21)" 7WH InChIKey InChI 1.03 HHHINYOXTBYXCI-UHFFFAOYSA-N 7WH SMILES_CANONICAL CACTVS 3.385 "COCC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O" 7WH SMILES CACTVS 3.385 "COCC(=O)Nc1ccc(O)c(c1)c2cc(ccn2)C(O)=O" 7WH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COCC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)O)O" 7WH SMILES "OpenEye OEToolkits" 1.7.6 "COCC(=O)Nc1ccc(c(c1)c2cc(ccn2)C(=O)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 7WH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[5-(2-methoxyethanoylamino)-2-oxidanyl-phenyl]pyridine-4-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 7WH "Create component" 2015-07-09 EBI 7WH "Initial release" 2016-01-13 RCSB #