data_4YE # _chem_comp.id 4YE _chem_comp.name "(2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H22 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2015-06-24 _chem_comp.pdbx_modified_date 2015-08-07 _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 260.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4YE _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 5C7A _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 4YE C1 C1 C 0 1 N N N -15.376 -21.443 -0.347 -5.073 1.960 0.642 C1 4YE 1 4YE C2 C2 C 0 1 N N R -15.911 -20.102 -0.836 -4.225 0.692 0.531 C2 4YE 2 4YE C3 C3 C 0 1 N N N -15.898 -19.989 -2.360 -2.752 1.076 0.367 C3 4YE 3 4YE N4 N1 N 0 1 N N N -16.333 -18.664 -2.821 -1.942 -0.144 0.241 N4 4YE 4 4YE C5 C4 C 0 1 N N N -16.498 -18.577 -4.280 -0.513 0.182 0.139 C5 4YE 5 4YE C6 C5 C 0 1 N N N -15.260 -18.867 -5.113 0.300 -1.081 0.258 C6 4YE 6 4YE C10 C6 C 0 1 N N N -16.479 -19.063 -8.609 3.959 -1.605 0.162 C10 4YE 7 4YE C11 C7 C 0 1 Y N N -15.002 -19.333 -8.689 3.752 -0.117 -0.011 C11 4YE 8 4YE C12 C8 C 0 1 Y N N -14.214 -19.623 -9.791 4.660 0.911 -0.175 C12 4YE 9 4YE C13 C9 C 0 1 Y N N -12.853 -19.840 -9.633 4.217 2.213 -0.315 C13 4YE 10 4YE C14 C10 C 0 1 Y N N -12.279 -19.767 -8.379 2.862 2.485 -0.288 C14 4YE 11 4YE C15 C11 C 0 1 Y N N -13.059 -19.477 -7.272 1.952 1.462 -0.124 C15 4YE 12 4YE C16 C12 C 0 1 Y N N -14.417 -19.261 -7.432 2.391 0.144 0.017 C16 4YE 13 4YE O7 O1 O 0 1 N N N -14.168 -19.016 -4.581 -0.256 -2.148 0.413 O7 4YE 14 4YE N8 N2 N 0 1 N N N -15.417 -18.954 -6.477 1.645 -1.025 0.192 N8 4YE 15 4YE C9 C13 C 0 1 N N N -16.717 -18.700 -7.154 2.540 -2.181 0.294 C9 4YE 16 4YE C17 C14 C 0 1 N N N -15.480 -17.607 -2.263 -2.382 -0.947 -0.909 C17 4YE 17 4YE C18 C15 C 0 1 N N N -15.505 -17.650 -0.745 -3.858 -1.314 -0.734 C18 4YE 18 4YE N19 N3 N 1 1 N N N -15.078 -18.991 -0.265 -4.660 -0.088 -0.636 N19 4YE 19 4YE H20 H1 H 0 1 N N N -15.407 -21.472 0.752 -6.122 1.686 0.759 H20 4YE 20 4YE H22 H2 H 0 1 N N N -15.997 -22.255 -0.753 -4.750 2.538 1.508 H22 4YE 21 4YE H21 H3 H 0 1 N N N -14.338 -21.570 -0.688 -4.952 2.559 -0.260 H21 4YE 22 4YE H23 H4 H 0 1 N N N -16.947 -19.988 -0.485 -4.345 0.093 1.433 H23 4YE 23 4YE H24 H5 H 0 1 N N N -16.575 -20.749 -2.778 -2.633 1.686 -0.528 H24 4YE 24 4YE H25 H6 H 0 1 N N N -14.875 -20.171 -2.720 -2.425 1.642 1.239 H25 4YE 25 4YE H27 H8 H 0 1 N N N -16.833 -17.557 -4.520 -0.315 0.652 -0.825 H27 4YE 26 4YE H26 H9 H 0 1 N N N -17.276 -19.297 -4.573 -0.238 0.868 0.940 H26 4YE 27 4YE H30 H10 H 0 1 N N N -16.759 -18.229 -9.269 4.459 -2.023 -0.712 H30 4YE 28 4YE H31 H11 H 0 1 N N N -17.054 -19.959 -8.886 4.537 -1.809 1.063 H31 4YE 29 4YE H32 H12 H 0 1 N N N -14.659 -19.680 -10.773 5.719 0.697 -0.195 H32 4YE 30 4YE H33 H13 H 0 1 N N N -12.240 -20.067 -10.493 4.928 3.016 -0.443 H33 4YE 31 4YE H34 H14 H 0 1 N N N -11.219 -19.937 -8.261 2.514 3.501 -0.397 H34 4YE 32 4YE H35 H15 H 0 1 N N N -12.611 -19.420 -6.291 0.895 1.681 -0.105 H35 4YE 33 4YE H28 H16 H 0 1 N N N -17.001 -17.641 -7.061 2.341 -2.886 -0.513 H28 4YE 34 4YE H29 H17 H 0 1 N N N -17.508 -19.331 -6.722 2.418 -2.669 1.261 H29 4YE 35 4YE H37 H18 H 0 1 N N N -14.447 -17.753 -2.612 -2.257 -0.369 -1.825 H37 4YE 36 4YE H36 H19 H 0 1 N N N -15.847 -16.628 -2.604 -1.785 -1.856 -0.967 H36 4YE 37 4YE H38 H20 H 0 1 N N N -14.820 -16.886 -0.348 -4.190 -1.898 -1.593 H38 4YE 38 4YE H39 H21 H 0 1 N N N -16.527 -17.445 -0.392 -3.980 -1.903 0.175 H39 4YE 39 4YE H41 H22 H 0 1 N N N -15.154 -19.013 0.732 -5.634 -0.330 -0.534 H41 4YE 40 4YE H40 H23 H 0 1 N N N -14.125 -19.137 -0.530 -4.537 0.463 -1.472 H40 4YE 41 # 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 4YE C12 C13 DOUB Y N 1 4YE C12 C11 SING Y N 2 4YE C13 C14 SING Y N 3 4YE C11 C10 SING N N 4 4YE C11 C16 DOUB Y N 5 4YE C10 C9 SING N N 6 4YE C14 C15 DOUB Y N 7 4YE C16 C15 SING Y N 8 4YE C16 N8 SING N N 9 4YE C9 N8 SING N N 10 4YE N8 C6 SING N N 11 4YE C6 O7 DOUB N N 12 4YE C6 C5 SING N N 13 4YE C5 N4 SING N N 14 4YE N4 C3 SING N N 15 4YE N4 C17 SING N N 16 4YE C3 C2 SING N N 17 4YE C17 C18 SING N N 18 4YE C2 C1 SING N N 19 4YE C2 N19 SING N N 20 4YE C18 N19 SING N N 21 4YE C1 H20 SING N N 22 4YE C1 H22 SING N N 23 4YE C1 H21 SING N N 24 4YE C2 H23 SING N N 25 4YE C3 H24 SING N N 26 4YE C3 H25 SING N N 27 4YE C5 H27 SING N N 28 4YE C5 H26 SING N N 29 4YE C10 H30 SING N N 30 4YE C10 H31 SING N N 31 4YE C12 H32 SING N N 32 4YE C13 H33 SING N N 33 4YE C14 H34 SING N N 34 4YE C15 H35 SING N N 35 4YE C9 H28 SING N N 36 4YE C9 H29 SING N N 37 4YE C17 H37 SING N N 38 4YE C17 H36 SING N N 39 4YE C18 H38 SING N N 40 4YE C18 H39 SING N N 41 4YE N19 H41 SING N N 42 4YE N19 H40 SING N N 43 # 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 4YE SMILES ACDLabs 12.01 "CC1[NH2+]CCN(C1)CC(=O)N2c3c(CC2)cccc3" 4YE InChI InChI 1.03 "InChI=1S/C15H21N3O/c1-12-10-17(9-7-16-12)11-15(19)18-8-6-13-4-2-3-5-14(13)18/h2-5,12,16H,6-11H2,1H3/p+1/t12-/m1/s1" 4YE InChIKey InChI 1.03 ZKEAJFPUDNSYIF-GFCCVEGCSA-O 4YE SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23" 4YE SMILES CACTVS 3.385 "C[CH]1CN(CC[NH2+]1)CC(=O)N2CCc3ccccc23" 4YE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc3" 4YE SMILES "OpenEye OEToolkits" 1.9.2 "CC1CN(CC[NH2+]1)CC(=O)N2CCc3c2cccc3" # 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 4YE "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium" 4YE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(2,3-dihydroindol-1-yl)-2-[(3R)-3-methylpiperazin-4-ium-1-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4YE "Create component" 2015-06-24 EBI 4YE "Initial release" 2015-08-12 RCSB #