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 
# 
