data_1UP
# 
_chem_comp.id                                    1UP 
_chem_comp.name                                  "2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-13 
_chem_comp.pdbx_modified_date                    2012-08-17 
_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                        273.287 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1UP 
_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        4FU7 
_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 
1UP O3  O3  O 0 1 N N N 25.548 -20.421 5.819 2.267  -3.137 -0.999 O3  1UP 1  
1UP C13 C13 C 0 1 N N N 25.066 -19.270 5.835 2.204  -2.892 0.187  C13 1UP 2  
1UP N1  N1  N 0 1 N N N 25.870 -18.160 5.600 2.575  -3.823 1.088  N1  1UP 3  
1UP C12 C12 C 0 1 N N N 23.576 -19.062 6.168 1.719  -1.543 0.653  C12 1UP 4  
1UP O2  O2  O 0 1 N N N 23.043 -17.865 5.589 1.394  -0.736 -0.480 O2  1UP 5  
1UP C11 C11 C 0 1 Y N N 22.513 -16.995 6.525 0.937  0.520  -0.232 C11 1UP 6  
1UP C2  C2  C 0 1 Y N N 23.281 -15.905 6.973 1.821  1.576  -0.132 C2  1UP 7  
1UP O1  O1  O 0 1 N N N 24.519 -15.758 6.366 3.155  1.354  -0.282 O1  1UP 8  
1UP C1  C1  C 0 1 N N N 25.555 -15.059 7.065 4.018  2.487  -0.167 C1  1UP 9  
1UP C10 C10 C 0 1 Y N N 21.176 -17.242 7.119 -0.444 0.757  -0.082 C10 1UP 10 
1UP C5  C5  C 0 1 Y N N 20.722 -16.339 8.152 -0.900 2.075  0.177  C5  1UP 11 
1UP C4  C4  C 0 1 Y N N 21.537 -15.251 8.579 0.031  3.121  0.278  C4  1UP 12 
1UP C3  C3  C 0 1 Y N N 22.765 -15.019 8.018 1.360  2.868  0.122  C3  1UP 13 
1UP C9  C9  C 0 1 Y N N 20.321 -18.347 6.751 -1.373 -0.289 -0.183 C9  1UP 14 
1UP C8  C8  C 0 1 Y N N 19.083 -18.513 7.366 -2.722 -0.018 -0.030 C8  1UP 15 
1UP C14 C14 C 0 1 N N N 18.121 -19.611 6.929 -3.707 -1.117 -0.135 C14 1UP 16 
1UP N3  N3  N 0 1 N N N 16.887 -19.395 7.102 -5.052 -0.854 0.017  N3  1UP 17 
1UP N2  N2  N 0 1 N N N 18.639 -20.752 6.388 -3.304 -2.333 -0.371 N2  1UP 18 
1UP C7  C7  C 0 1 Y N N 18.644 -17.582 8.397 -3.163 1.291  0.226  C7  1UP 19 
1UP C6  C6  C 0 1 Y N N 19.438 -16.532 8.775 -2.278 2.316  0.328  C6  1UP 20 
1UP H1  H1  H 0 1 N N N 26.846 -18.279 5.416 2.892  -4.689 0.788  H1  1UP 21 
1UP H2  H2  H 0 1 N N N 25.473 -17.242 5.615 2.525  -3.627 2.037  H2  1UP 22 
1UP H3  H3  H 0 1 N N N 23.464 -19.005 7.261 0.832  -1.672 1.274  H3  1UP 23 
1UP H4  H4  H 0 1 N N N 23.006 -19.922 5.786 2.501  -1.056 1.235  H4  1UP 24 
1UP H5  H5  H 0 1 N N N 26.464 -15.034 6.446 5.052  2.172  -0.308 H5  1UP 25 
1UP H6  H6  H 0 1 N N N 25.226 -14.030 7.275 3.756  3.222  -0.928 H6  1UP 26 
1UP H7  H7  H 0 1 N N N 25.771 -15.575 8.012 3.904  2.931  0.822  H7  1UP 27 
1UP H8  H8  H 0 1 N N N 21.180 -14.596 9.360 -0.307 4.128  0.474  H8  1UP 28 
1UP H9  H9  H 0 1 N N N 23.356 -14.178 8.349 2.068  3.680  0.196  H9  1UP 29 
1UP H10 H10 H 0 1 N N N 20.644 -19.048 5.995 -1.039 -1.296 -0.380 H10 1UP 30 
1UP H11 H11 H 0 1 N N N 16.582 -18.534 7.509 -5.352 0.051  0.193  H11 1UP 31 
1UP H12 H12 H 0 1 N N N 16.216 -20.085 6.831 -5.698 -1.575 -0.052 H12 1UP 32 
1UP H13 H13 H 0 1 N N N 19.638 -20.725 6.343 -2.358 -2.519 -0.478 H13 1UP 33 
1UP H14 H14 H 0 1 N N N 17.682 -17.721 8.868 -4.219 1.485  0.343  H14 1UP 34 
1UP H15 H15 H 0 1 N N N 19.101 -15.849 9.540 -2.632 3.318  0.524  H15 1UP 35 
# 
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 
1UP O2  C12 SING N N 1  
1UP O2  C11 SING N N 2  
1UP N1  C13 SING N N 3  
1UP O3  C13 DOUB N N 4  
1UP C13 C12 SING N N 5  
1UP O1  C2  SING N N 6  
1UP O1  C1  SING N N 7  
1UP N2  C14 DOUB N N 8  
1UP C11 C2  DOUB Y N 9  
1UP C11 C10 SING Y N 10 
1UP C9  C10 DOUB Y N 11 
1UP C9  C8  SING Y N 12 
1UP C14 N3  SING N N 13 
1UP C14 C8  SING N N 14 
1UP C2  C3  SING Y N 15 
1UP C10 C5  SING Y N 16 
1UP C8  C7  DOUB Y N 17 
1UP C3  C4  DOUB Y N 18 
1UP C5  C4  SING Y N 19 
1UP C5  C6  DOUB Y N 20 
1UP C7  C6  SING Y N 21 
1UP N1  H1  SING N N 22 
1UP N1  H2  SING N N 23 
1UP C12 H3  SING N N 24 
1UP C12 H4  SING N N 25 
1UP C1  H5  SING N N 26 
1UP C1  H6  SING N N 27 
1UP C1  H7  SING N N 28 
1UP C4  H8  SING N N 29 
1UP C3  H9  SING N N 30 
1UP C9  H10 SING N N 31 
1UP N3  H11 SING N N 32 
1UP N3  H12 SING N N 33 
1UP N2  H13 SING N N 34 
1UP C7  H14 SING N N 35 
1UP C6  H15 SING N N 36 
# 
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 
1UP SMILES           ACDLabs              12.01 "O=C(N)COc1c2c(ccc1OC)ccc(c2)C(=[N@H])N"                                                                          
1UP InChI            InChI                1.03  "InChI=1S/C14H15N3O3/c1-19-11-5-4-8-2-3-9(14(16)17)6-10(8)13(11)20-7-12(15)18/h2-6H,7H2,1H3,(H2,15,18)(H3,16,17)" 
1UP InChIKey         InChI                1.03  ILLPJIZSGRJOPC-UHFFFAOYSA-N                                                                                       
1UP SMILES_CANONICAL CACTVS               3.370 "COc1ccc2ccc(cc2c1OCC(N)=O)C(N)=N"                                                                                
1UP SMILES           CACTVS               3.370 "COc1ccc2ccc(cc2c1OCC(N)=O)C(N)=N"                                                                                
1UP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/c1ccc2ccc(c(c2c1)OCC(=O)N)OC)\N"                                                                        
1UP SMILES           "OpenEye OEToolkits" 1.7.6 "COc1ccc2ccc(cc2c1OCC(=O)N)C(=N)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 
1UP "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetamide" 
1UP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(7-carbamimidoyl-2-methoxy-naphthalen-1-yl)oxyethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1UP "Create component" 2012-07-13 RCSB 
# 
