data_LNQ
# 
_chem_comp.id                                    LNQ 
_chem_comp.name                                  3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-ETHOXY]-PROPYLAMINO}-CYCLOBUT-3-ENE-1,2-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H24 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        300.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LNQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1LLR 
_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 
LNQ C1   C1   C 0 1 N N N 10.553 67.984 9.065  3.782  -0.693 -7.482 C1   LNQ 1  
LNQ C2   C2   C 0 1 N N N 11.407 67.546 10.204 2.470  -1.055 -6.782 C2   LNQ 2  
LNQ C3   C3   C 0 1 N N N 11.124 68.135 11.613 1.638  0.211  -6.573 C3   LNQ 3  
LNQ O4   O4   O 0 1 N N N 10.999 66.896 12.321 0.413  -0.126 -5.919 O4   LNQ 4  
LNQ C5   C5   C 0 1 N N N 11.314 66.653 13.685 -0.315 1.091  -5.752 C5   LNQ 5  
LNQ C6   C6   C 0 1 N N N 11.879 65.196 13.566 -1.645 0.798  -5.055 C6   LNQ 6  
LNQ O7   O7   O 0 1 N N N 12.086 64.851 14.913 -1.393 0.215  -3.775 O7   LNQ 7  
LNQ C8   C8   C 0 1 N N N 13.278 64.622 15.619 -2.666 -0.033 -3.176 C8   LNQ 8  
LNQ C9   C9   C 0 1 N N N 13.205 63.073 15.817 -2.467 -0.661 -1.795 C9   LNQ 9  
LNQ O10  O10  O 0 1 N N N 14.474 62.696 15.265 -1.719 0.233  -0.969 O10  LNQ 10 
LNQ C11  C11  C 0 1 N N N 15.148 61.493 15.508 -1.566 -0.406 0.299  C11  LNQ 11 
LNQ C12  C12  C 0 1 N N N 16.316 61.640 14.521 -0.770 0.503  1.236  C12  LNQ 12 
LNQ C13  C13  C 0 1 N N N 17.101 60.339 14.405 -0.607 -0.181 2.595  C13  LNQ 13 
LNQ N14  N14  N 0 1 N N N 18.280 60.422 13.679 0.155  0.689  3.492  N14  LNQ 14 
LNQ C15  C15  C 0 1 Y N N 19.265 59.587 13.887 0.428  0.283  4.775  C15  LNQ 15 
LNQ C16  C16  C 0 1 Y N N 20.226 59.415 15.011 0.114  -0.917 5.555  C16  LNQ 16 
LNQ C17  C17  C 0 1 Y N N 20.854 58.315 14.219 0.840  -0.316 6.695  C17  LNQ 17 
LNQ C18  C18  C 0 1 Y N N 19.895 58.539 13.185 1.109  0.854  5.853  C18  LNQ 18 
LNQ O19  O19  O 0 1 N N N 20.454 59.886 16.113 -0.480 -1.959 5.352  O19  LNQ 19 
LNQ O20  O20  O 0 1 N N N 21.790 57.546 14.351 1.098  -0.646 7.837  O20  LNQ 20 
LNQ N21  N21  N 0 1 N N N 19.789 57.884 11.989 1.769  2.041  6.048  N21  LNQ 21 
LNQ H11  1H1  H 0 1 N N N 10.575 69.097 9.003  4.375  -1.595 -7.632 H11  LNQ 22 
LNQ H12  2H1  H 0 1 N N N 10.756 67.561 8.054  3.564  -0.237 -8.448 H12  LNQ 23 
LNQ H13  3H1  H 0 1 N N N 9.484  67.804 9.324  4.340  0.010  -6.865 H13  LNQ 24 
LNQ H21  1H2  H 0 1 N N N 12.476 67.726 9.945  1.912  -1.759 -7.399 H21  LNQ 25 
LNQ H22  2H2  H 0 1 N N N 11.385 66.433 10.266 2.688  -1.511 -5.816 H22  LNQ 26 
LNQ H31  1H3  H 0 1 N N N 10.271 68.848 11.696 2.196  0.915  -5.956 H31  LNQ 27 
LNQ H32  2H3  H 0 1 N N N 11.867 68.866 12.009 1.420  0.667  -7.539 H32  LNQ 28 
LNQ H51  1H5  H 0 1 N N N 10.481 66.797 14.413 0.267  1.784  -5.146 H51  LNQ 29 
LNQ H52  2H5  H 0 1 N N N 11.984 67.399 14.173 -0.508 1.536  -6.729 H52  LNQ 30 
LNQ H61  1H6  H 0 1 N N N 12.773 65.089 12.909 -2.201 1.727  -4.928 H61  LNQ 31 
LNQ H62  2H6  H 0 1 N N N 11.239 64.487 12.990 -2.229 0.105  -5.661 H62  LNQ 32 
LNQ H81  1H8  H 0 1 N N N 13.408 65.221 16.551 -3.209 0.906  -3.073 H81  LNQ 33 
LNQ H82  2H8  H 0 1 N N N 14.206 65.002 15.132 -3.237 -0.715 -3.806 H82  LNQ 34 
LNQ H91  1H9  H 0 1 N N N 12.313 62.567 15.379 -3.438 -0.851 -1.338 H91  LNQ 35 
LNQ H92  2H9  H 0 1 N N N 13.002 62.723 16.856 -1.924 -1.600 -1.898 H92  LNQ 36 
LNQ H111 1H11 H 0 0 N N N 14.539 60.565 15.406 -2.549 -0.599 0.729  H111 LNQ 37 
LNQ H112 2H11 H 0 0 N N N 15.429 61.299 16.569 -1.035 -1.349 0.169  H112 LNQ 38 
LNQ H121 1H12 H 0 0 N N N 16.977 62.496 14.791 0.212  0.696  0.807  H121 LNQ 39 
LNQ H122 2H12 H 0 0 N N N 15.969 62.001 13.525 -1.301 1.445  1.366  H122 LNQ 40 
LNQ H131 1H13 H 0 0 N N N 16.451 59.535 13.989 -1.590 -0.374 3.025  H131 LNQ 41 
LNQ H132 2H13 H 0 0 N N N 17.304 59.922 15.419 -0.075 -1.124 2.465  H132 LNQ 42 
LNQ H141 1H14 H 0 0 N N N 18.644 61.370 13.776 0.468  1.553  3.180  H141 LNQ 43 
LNQ H211 1H21 H 0 0 N N N 19.840 58.652 11.319 2.181  2.232  6.905  H211 LNQ 44 
LNQ H212 2H21 H 0 0 N N N 20.245 57.126 11.481 1.824  2.689  5.328  H212 LNQ 45 
# 
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 
LNQ C1  C2   SING N N 1  
LNQ C1  H11  SING N N 2  
LNQ C1  H12  SING N N 3  
LNQ C1  H13  SING N N 4  
LNQ C2  C3   SING N N 5  
LNQ C2  H21  SING N N 6  
LNQ C2  H22  SING N N 7  
LNQ C3  O4   SING N N 8  
LNQ C3  H31  SING N N 9  
LNQ C3  H32  SING N N 10 
LNQ O4  C5   SING N N 11 
LNQ C5  C6   SING N N 12 
LNQ C5  H51  SING N N 13 
LNQ C5  H52  SING N N 14 
LNQ C6  O7   SING N N 15 
LNQ C6  H61  SING N N 16 
LNQ C6  H62  SING N N 17 
LNQ O7  C8   SING N N 18 
LNQ C8  C9   SING N N 19 
LNQ C8  H81  SING N N 20 
LNQ C8  H82  SING N N 21 
LNQ C9  O10  SING N N 22 
LNQ C9  H91  SING N N 23 
LNQ C9  H92  SING N N 24 
LNQ O10 C11  SING N N 25 
LNQ C11 C12  SING N N 26 
LNQ C11 H111 SING N N 27 
LNQ C11 H112 SING N N 28 
LNQ C12 C13  SING N N 29 
LNQ C12 H121 SING N N 30 
LNQ C12 H122 SING N N 31 
LNQ C13 N14  SING N N 32 
LNQ C13 H131 SING N N 33 
LNQ C13 H132 SING N N 34 
LNQ N14 C15  SING N N 35 
LNQ N14 H141 SING N N 36 
LNQ C15 C16  SING Y N 37 
LNQ C15 C18  DOUB Y N 38 
LNQ C16 C17  SING Y N 39 
LNQ C16 O19  DOUB N N 40 
LNQ C17 C18  SING Y N 41 
LNQ C17 O20  DOUB N N 42 
LNQ C18 N21  SING N N 43 
LNQ N21 H211 SING N N 44 
LNQ N21 H212 SING N N 45 
# 
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 
LNQ SMILES           ACDLabs              10.04 O=C1C(N)=C(NCCCOCCOCCOCCC)C1=O                                                                  
LNQ InChI            InChI                1.02b InChI=1/C14H24N2O5/c1-2-5-19-7-9-21-10-8-20-6-3-4-16-12-11(15)13(17)14(12)18/h16H,2-10,15H2,1H3 
LNQ InChIKey         InChI                1.02b ZUVPNXOKAPTNLU-UHFFFAOYAY                                                                       
LNQ SMILES_CANONICAL CACTVS               3.341 CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O                                                                  
LNQ SMILES           CACTVS               3.341 CCCOCCOCCOCCCNC1=C(N)C(=O)C1=O                                                                  
LNQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCOCCOCCOCCCNC1=C(C(=O)C1=O)N                                                                  
LNQ SMILES           "OpenEye OEToolkits" 1.5.0 CCCOCCOCCOCCCNC1=C(C(=O)C1=O)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 
LNQ "SYSTEMATIC NAME" ACDLabs              10.04 3-amino-4-({3-[2-(2-propoxyethoxy)ethoxy]propyl}amino)cyclobut-3-ene-1,2-dione 
LNQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-amino-4-[3-[2-(2-propoxyethoxy)ethoxy]propylamino]cyclobut-3-ene-1,2-dione   
# 
