data_FHH # _chem_comp.id FHH _chem_comp.name "methyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)carbonylamino]butanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-06 _chem_comp.pdbx_modified_date 2019-09-04 _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 278.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FHH _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 6GZY _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 FHH C C1 C 0 1 N N N 144.101 116.975 40.747 -0.548 1.141 -0.085 C FHH 1 FHH O O1 O 0 1 N N N 144.676 118.048 40.570 -0.514 2.356 -0.146 O FHH 2 FHH C1 C2 C 0 1 N N N 143.169 117.035 38.459 1.888 1.131 -0.023 C1 FHH 3 FHH C10 C3 C 0 1 N N N 144.650 114.930 44.455 -4.256 -0.890 0.074 C10 FHH 4 FHH C11 C4 C 0 1 N N N 146.724 115.947 45.025 -5.658 0.999 0.233 C11 FHH 5 FHH C12 C5 C 0 1 N N N 143.265 115.272 42.511 -1.903 -0.973 -0.074 C12 FHH 6 FHH C13 C6 C 0 1 N N N 146.321 114.959 46.125 -6.562 -0.176 -0.194 C13 FHH 7 FHH C14 C7 C 0 1 N N N 144.981 114.293 45.767 -5.683 -1.398 0.145 C14 FHH 8 FHH C2 C8 C 0 1 N N N 142.268 118.292 38.409 3.022 0.105 -0.022 C2 FHH 9 FHH C3 C9 C 0 1 N N N 141.482 118.570 39.682 4.367 0.831 0.032 C3 FHH 10 FHH C4 C10 C 0 1 N N N 141.922 119.801 40.427 5.485 -0.180 0.033 C4 FHH 11 FHH C6 C11 C 0 1 N N N 143.819 120.601 41.631 7.786 -0.798 0.076 C6 FHH 12 FHH C7 C12 C 0 1 N N N 144.258 116.243 42.066 -1.842 0.444 -0.030 C7 FHH 13 FHH C8 C13 C 0 1 N N N 145.380 116.494 42.817 -3.031 1.159 0.074 C8 FHH 14 FHH C9 C14 C 0 1 N N N 145.596 115.832 44.045 -4.244 0.467 0.124 C9 FHH 15 FHH N11 N1 N 0 1 N N N 143.527 114.655 43.727 -3.095 -1.591 -0.021 N11 FHH 16 FHH NA N2 N 0 1 N N N 143.355 116.425 39.786 0.600 0.435 -0.075 NA FHH 17 FHH O13 O2 O 0 1 N N N 142.233 114.988 41.887 -0.877 -1.627 -0.159 O13 FHH 18 FHH O2 O3 O 0 1 N N N 141.127 120.521 41.056 5.232 -1.360 -0.005 O2 FHH 19 FHH O4 O4 O 0 1 N N N 143.250 120.111 40.392 6.762 0.232 0.077 O4 FHH 20 FHH H1 H1 H 0 1 N N N 142.724 116.276 37.799 1.940 1.731 0.885 H1 FHH 21 FHH H2 H2 H 0 1 N N N 144.161 117.317 38.076 1.985 1.780 -0.894 H2 FHH 22 FHH H3 H3 H 0 1 N N N 147.680 115.658 44.564 -5.796 1.847 -0.438 H3 FHH 23 FHH H4 H4 H 0 1 N N N 146.802 116.970 45.421 -5.877 1.291 1.260 H4 FHH 24 FHH H5 H5 H 0 1 N N N 147.098 114.186 46.223 -7.485 -0.188 0.386 H5 FHH 25 FHH H6 H6 H 0 1 N N N 144.212 114.513 46.522 -5.839 -2.191 -0.586 H6 FHH 26 FHH H7 H7 H 0 1 N N N 142.908 119.163 38.206 2.924 -0.544 0.849 H7 FHH 27 FHH H8 H8 H 0 1 N N N 141.550 118.165 37.585 2.970 -0.496 -0.930 H8 FHH 28 FHH H9 H9 H 0 1 N N N 140.422 118.691 39.413 4.465 1.480 -0.838 H9 FHH 29 FHH H10 H10 H 0 1 N N N 141.594 117.704 40.351 4.420 1.432 0.940 H10 FHH 30 FHH H11 H11 H 0 1 N N N 144.888 120.817 41.484 7.701 -1.393 -0.833 H11 FHH 31 FHH H12 H12 H 0 1 N N N 143.298 121.521 41.935 8.771 -0.331 0.113 H12 FHH 32 FHH H13 H13 H 0 1 N N N 143.703 119.838 42.415 7.656 -1.441 0.945 H13 FHH 33 FHH H15 H15 H 0 1 N N N 146.108 117.209 42.463 -3.016 2.239 0.115 H15 FHH 34 FHH H16 H16 H 0 1 N N N 142.900 115.555 39.977 0.573 -0.534 -0.102 H16 FHH 35 FHH H17 H17 H 0 1 N N N 146.217 115.498 47.079 -6.777 -0.134 -1.262 H17 FHH 36 FHH H18 H18 H 0 1 N N N 145.092 113.203 45.664 -5.906 -1.759 1.149 H18 FHH 37 FHH H14 H14 H 0 1 N N N 142.872 113.987 44.082 -3.128 -2.560 -0.051 H14 FHH 38 # # 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 FHH C2 C1 SING N N 1 FHH C2 C3 SING N N 2 FHH C1 NA SING N N 3 FHH C3 C4 SING N N 4 FHH NA C SING N N 5 FHH O4 C4 SING N N 6 FHH O4 C6 SING N N 7 FHH C4 O2 DOUB N N 8 FHH O C DOUB N N 9 FHH C C7 SING N N 10 FHH O13 C12 DOUB N N 11 FHH C7 C12 SING N N 12 FHH C7 C8 DOUB N N 13 FHH C12 N11 SING N N 14 FHH C8 C9 SING N N 15 FHH N11 C10 SING N N 16 FHH C9 C10 DOUB N N 17 FHH C9 C11 SING N N 18 FHH C10 C14 SING N N 19 FHH C11 C13 SING N N 20 FHH C14 C13 SING N N 21 FHH C1 H1 SING N N 22 FHH C1 H2 SING N N 23 FHH C11 H3 SING N N 24 FHH C11 H4 SING N N 25 FHH C13 H5 SING N N 26 FHH C14 H6 SING N N 27 FHH C2 H7 SING N N 28 FHH C2 H8 SING N N 29 FHH C3 H9 SING N N 30 FHH C3 H10 SING N N 31 FHH C6 H11 SING N N 32 FHH C6 H12 SING N N 33 FHH C6 H13 SING N N 34 FHH C8 H15 SING N N 35 FHH NA H16 SING N N 36 FHH C13 H17 SING N N 37 FHH C14 H18 SING N N 38 FHH N11 H14 SING N N 39 # # 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 FHH InChI InChI 1.03 "InChI=1S/C14H18N2O4/c1-20-12(17)6-3-7-15-13(18)10-8-9-4-2-5-11(9)16-14(10)19/h8H,2-7H2,1H3,(H,15,18)(H,16,19)" FHH InChIKey InChI 1.03 LFOKUSURFOQCKJ-UHFFFAOYSA-N FHH SMILES_CANONICAL CACTVS 3.385 "COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O" FHH SMILES CACTVS 3.385 "COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O" FHH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O" FHH SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)CCCNC(=O)C1=CC2=C(CCC2)NC1=O" # _pdbx_chem_comp_identifier.comp_id FHH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "methyl 4-[(2-oxidanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridin-3-yl)carbonylamino]butanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FHH "Create component" 2018-07-06 EBI FHH "Other modification" 2018-07-11 EBI FHH "Initial release" 2019-01-30 RCSB FHH "Other modification" 2019-09-04 EBI ##