data_NY4 # _chem_comp.id NY4 _chem_comp.name "N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 204.268 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NY4 _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 5QRS _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 NY4 N1 N1 N 0 1 N N N 23.665 4.465 23.603 4.161 -1.418 0.849 N1 NY4 1 NY4 C4 C1 C 0 1 Y N N 26.185 4.845 22.443 1.971 1.444 0.482 C4 NY4 2 NY4 C5 C2 C 0 1 Y N N 27.457 4.942 21.911 0.622 1.692 0.322 C5 NY4 3 NY4 C6 C3 C 0 1 Y N N 27.979 6.181 21.564 -0.212 0.697 -0.169 C6 NY4 4 NY4 C7 C4 C 0 1 N N N 30.101 5.281 20.632 -2.472 -0.048 -0.145 C7 NY4 5 NY4 C8 C5 C 0 1 N N N 31.037 5.611 19.545 -3.932 0.187 -0.434 C8 NY4 6 NY4 C10 C6 C 0 1 N N N 32.475 5.193 19.705 -4.894 -0.980 -0.203 C10 NY4 7 NY4 C1 C7 C 0 1 N N N 23.770 6.802 24.392 4.665 0.067 -1.032 C1 NY4 8 NY4 C11 C8 C 0 1 Y N N 27.208 7.317 21.766 0.313 -0.546 -0.498 C11 NY4 9 NY4 C12 C9 C 0 1 Y N N 25.935 7.208 22.299 1.663 -0.788 -0.337 C12 NY4 10 NY4 C2 C10 C 0 1 N N S 24.006 5.852 23.229 3.965 -0.060 0.322 C2 NY4 11 NY4 C3 C11 C 0 1 Y N N 25.405 5.973 22.648 2.491 0.205 0.153 C3 NY4 12 NY4 C9 C12 C 0 1 N N N 31.615 4.470 18.750 -4.893 0.213 0.756 C9 NY4 13 NY4 N2 N2 N 0 1 N N N 29.288 6.303 21.013 -1.580 0.945 -0.331 N2 NY4 14 NY4 O1 O1 O 0 1 N N N 30.067 4.173 21.153 -2.099 -1.130 0.256 O1 NY4 15 NY4 H1 H1 H 0 1 N N N 22.739 4.439 23.979 3.778 -2.108 0.220 H1 NY4 16 NY4 H2 H2 H 0 1 N N N 23.713 3.880 22.793 5.137 -1.597 1.032 H2 NY4 17 NY4 H4 H4 H 0 1 N N N 25.792 3.874 22.704 2.622 2.219 0.859 H4 NY4 18 NY4 H5 H5 H 0 1 N N N 28.048 4.050 21.765 0.216 2.659 0.580 H5 NY4 19 NY4 H6 H6 H 0 1 N N N 30.858 6.548 18.997 -4.144 0.856 -1.268 H6 NY4 20 NY4 H7 H7 H 0 1 N N N 32.802 4.698 20.631 -5.740 -1.077 -0.883 H7 NY4 21 NY4 H8 H8 H 0 1 N N N 33.280 5.844 19.333 -4.471 -1.917 0.159 H8 NY4 22 NY4 H9 H9 H 0 1 N N N 22.746 6.671 24.771 4.243 -0.657 -1.729 H9 NY4 23 NY4 H10 H10 H 0 1 N N N 24.489 6.583 25.195 4.520 1.074 -1.423 H10 NY4 24 NY4 H11 H11 H 0 1 N N N 23.905 7.839 24.051 5.731 -0.125 -0.910 H11 NY4 25 NY4 H12 H12 H 0 1 N N N 27.602 8.289 21.507 -0.333 -1.322 -0.880 H12 NY4 26 NY4 H13 H13 H 0 1 N N N 25.344 8.100 22.446 2.072 -1.754 -0.592 H13 NY4 27 NY4 H14 H14 H 0 1 N N N 23.309 6.152 22.433 4.387 0.664 1.019 H14 NY4 28 NY4 H15 H15 H 0 1 N N N 31.303 3.438 18.966 -4.469 0.060 1.749 H15 NY4 29 NY4 H16 H16 H 0 1 N N N 31.780 4.584 17.668 -5.738 0.900 0.706 H16 NY4 30 NY4 H17 H17 H 0 1 N N N 29.643 7.230 20.895 -1.886 1.832 -0.578 H17 NY4 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 NY4 C9 C8 SING N N 1 NY4 C9 C10 SING N N 2 NY4 C8 C10 SING N N 3 NY4 C8 C7 SING N N 4 NY4 C7 N2 SING N N 5 NY4 C7 O1 DOUB N N 6 NY4 N2 C6 SING N N 7 NY4 C6 C11 DOUB Y N 8 NY4 C6 C5 SING Y N 9 NY4 C11 C12 SING Y N 10 NY4 C5 C4 DOUB Y N 11 NY4 C12 C3 DOUB Y N 12 NY4 C4 C3 SING Y N 13 NY4 C3 C2 SING N N 14 NY4 C2 N1 SING N N 15 NY4 C2 C1 SING N N 16 NY4 N1 H1 SING N N 17 NY4 N1 H2 SING N N 18 NY4 C4 H4 SING N N 19 NY4 C5 H5 SING N N 20 NY4 C8 H6 SING N N 21 NY4 C10 H7 SING N N 22 NY4 C10 H8 SING N N 23 NY4 C1 H9 SING N N 24 NY4 C1 H10 SING N N 25 NY4 C1 H11 SING N N 26 NY4 C11 H12 SING N N 27 NY4 C12 H13 SING N N 28 NY4 C2 H14 SING N N 29 NY4 C9 H15 SING N N 30 NY4 C9 H16 SING N N 31 NY4 N2 H17 SING N N 32 # # 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 NY4 SMILES ACDLabs 12.01 "NC(C)c1ccc(cc1)NC(=O)C2CC2" NY4 InChI InChI 1.03 "InChI=1S/C12H16N2O/c1-8(13)9-4-6-11(7-5-9)14-12(15)10-2-3-10/h4-8,10H,2-3,13H2,1H3,(H,14,15)/t8-/m0/s1" NY4 InChIKey InChI 1.03 CELFORIQAQLUCB-QMMMGPOBSA-N NY4 SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)c1ccc(NC(=O)C2CC2)cc1" NY4 SMILES CACTVS 3.385 "C[CH](N)c1ccc(NC(=O)C2CC2)cc1" NY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccc(cc1)NC(=O)C2CC2)N" NY4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(cc1)NC(=O)C2CC2)N" # # 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 NY4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide" NY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[(1~{S})-1-azanylethyl]phenyl]cyclopropanecarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NY4 "Create component" 2019-05-29 RCSB NY4 "Initial release" 2019-07-10 RCSB ##