data_LV7 # _chem_comp.id LV7 _chem_comp.name "~{N}-[2-(aminocarbamoyl)phenyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-24 _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 193.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LV7 _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 5QPQ _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 LV7 N1 N1 N 0 1 N N N -18.706 -7.290 -2.228 2.948 -0.521 -0.215 N1 LV7 1 LV7 C4 C1 C 0 1 Y N N -21.401 -3.178 -2.729 -0.824 2.834 0.124 C4 LV7 2 LV7 C5 C2 C 0 1 Y N N -21.586 -4.390 -2.107 0.546 2.958 -0.042 C5 LV7 3 LV7 C6 C3 C 0 1 Y N N -20.637 -5.340 -2.081 1.347 1.837 -0.068 C6 LV7 4 LV7 C7 C4 C 0 1 Y N N -19.449 -5.068 -2.735 0.778 0.570 0.073 C7 LV7 5 LV7 C8 C5 C 0 1 N N N -18.431 -6.061 -2.773 1.630 -0.634 0.046 C8 LV7 6 LV7 N N2 N 0 1 N N N -17.984 -3.729 -4.180 -1.189 -0.810 0.388 N LV7 7 LV7 C C6 C 0 1 N N N -18.111 -1.270 -5.001 -3.091 -2.372 0.139 C LV7 8 LV7 O O1 O 0 1 N N N -16.404 -2.817 -5.562 -2.970 -0.206 -0.789 O LV7 9 LV7 C1 C7 C 0 1 N N N -17.451 -2.626 -4.920 -2.414 -1.051 -0.121 C1 LV7 10 LV7 C2 C8 C 0 1 Y N N -19.215 -3.841 -3.405 -0.610 0.448 0.241 C2 LV7 11 LV7 C3 C9 C 0 1 Y N N -20.223 -2.892 -3.369 -1.401 1.589 0.270 C3 LV7 12 LV7 N2 N3 N 0 1 N N N -17.604 -8.109 -2.194 3.737 -1.636 -0.239 N2 LV7 13 LV7 O1 O2 O 0 1 N N N -17.272 -5.862 -3.294 1.144 -1.728 0.260 O1 LV7 14 LV7 H1 H1 H 0 1 N N N -19.609 -7.559 -1.893 3.335 0.351 -0.389 H1 LV7 15 LV7 H2 H2 H 0 1 N N N -22.192 -2.443 -2.713 -1.444 3.718 0.143 H2 LV7 16 LV7 H3 H3 H 0 1 N N N -22.530 -4.586 -1.621 0.988 3.937 -0.152 H3 LV7 17 LV7 H4 H4 H 0 1 N N N -20.795 -6.278 -1.570 2.415 1.939 -0.199 H4 LV7 18 LV7 H5 H5 H 0 1 N N N -17.422 -4.556 -4.197 -0.712 -1.512 0.857 H5 LV7 19 LV7 H6 H6 H 0 1 N N N -17.524 -0.615 -5.661 -2.825 -3.078 -0.647 H6 LV7 20 LV7 H7 H7 H 0 1 N N N -19.128 -1.381 -5.405 -2.767 -2.763 1.104 H7 LV7 21 LV7 H8 H8 H 0 1 N N N -18.162 -0.827 -3.996 -4.172 -2.230 0.150 H8 LV7 22 LV7 H9 H9 H 0 1 N N N -20.082 -1.932 -3.843 -2.468 1.501 0.407 H9 LV7 23 LV7 H10 H10 H 0 1 N N N -17.854 -8.989 -1.790 4.694 -1.397 -0.451 H10 LV7 24 LV7 H11 H11 H 0 1 N N N -17.267 -8.253 -3.124 3.675 -2.142 0.631 H11 LV7 25 # # 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 LV7 O C1 DOUB N N 1 LV7 C C1 SING N N 2 LV7 C1 N SING N N 3 LV7 N C2 SING N N 4 LV7 C2 C3 DOUB Y N 5 LV7 C2 C7 SING Y N 6 LV7 C3 C4 SING Y N 7 LV7 O1 C8 DOUB N N 8 LV7 C8 C7 SING N N 9 LV7 C8 N1 SING N N 10 LV7 C7 C6 DOUB Y N 11 LV7 C4 C5 DOUB Y N 12 LV7 N1 N2 SING N N 13 LV7 C5 C6 SING Y N 14 LV7 N1 H1 SING N N 15 LV7 C4 H2 SING N N 16 LV7 C5 H3 SING N N 17 LV7 C6 H4 SING N N 18 LV7 N H5 SING N N 19 LV7 C H6 SING N N 20 LV7 C H7 SING N N 21 LV7 C H8 SING N N 22 LV7 C3 H9 SING N N 23 LV7 N2 H10 SING N N 24 LV7 N2 H11 SING N N 25 # # 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 LV7 InChI InChI 1.03 "InChI=1S/C9H11N3O2/c1-6(13)11-8-5-3-2-4-7(8)9(14)12-10/h2-5H,10H2,1H3,(H,11,13)(H,12,14)" LV7 InChIKey InChI 1.03 QECAIFFXHWSKAI-UHFFFAOYSA-N LV7 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccccc1C(=O)NN" LV7 SMILES CACTVS 3.385 "CC(=O)Nc1ccccc1C(=O)NN" LV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccccc1C(=O)NN" LV7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccccc1C(=O)NN" # _pdbx_chem_comp_identifier.comp_id LV7 _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 "~{N}-[2-(aminocarbamoyl)phenyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LV7 "Create component" 2019-03-15 RCSB LV7 "Initial release" 2020-04-29 RCSB ##