data_8UP
# 
_chem_comp.id                                    8UP 
_chem_comp.name                                  "8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 Br N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-01 
_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                        337.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8UP 
_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        4FUF 
_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 
8UP BR  BR  BR 0 0 N N N -2.433  -17.893 1.752 -5.058 -0.628 -0.051 BR  8UP 1  
8UP C14 C14 C  0 1 N N N -2.489  -17.763 3.769 -3.341 -0.085 -0.839 C14 8UP 2  
8UP C13 C13 C  0 1 N N N -3.224  -18.963 4.331 -2.331 0.188  0.278  C13 8UP 3  
8UP C12 C12 C  0 1 N N N -3.805  -18.682 5.743 -0.994 0.610  -0.336 C12 8UP 4  
8UP O2  O2  O  0 1 N N N -4.780  -17.648 5.511 -0.051 0.865  0.707  O2  8UP 5  
8UP C11 C11 C  0 1 Y N N -5.170  -16.949 6.613 1.195  1.253  0.330  C11 8UP 6  
8UP C2  C2  C  0 1 Y N N -4.359  -15.931 7.118 1.489  2.593  0.170  C2  8UP 7  
8UP O1  O1  O  0 1 N N N -3.146  -15.765 6.447 0.524  3.525  0.391  O1  8UP 8  
8UP C1  C1  C  0 1 N N N -2.091  -15.005 7.056 0.890  4.895  0.209  C1  8UP 9  
8UP C10 C10 C  0 1 Y N N -6.450  -17.238 7.212 2.201  0.292  0.104  C10 8UP 10 
8UP C5  C5  C  0 1 Y N N -6.878  -16.441 8.314 3.496  0.719  -0.289 C5  8UP 11 
8UP C4  C4  C  0 1 Y N N -6.042  -15.438 8.822 3.754  2.090  -0.447 C4  8UP 12 
8UP C3  C3  C  0 1 Y N N -4.815  -15.169 8.241 2.767  3.000  -0.217 C3  8UP 13 
8UP C9  C9  C  0 1 Y N N -7.288  -18.294 6.749 1.943  -1.076 0.263  C9  8UP 14 
8UP C8  C8  C  0 1 Y N N -8.492  -18.537 7.367 2.956  -1.992 0.033  C8  8UP 15 
8UP C15 C15 C  0 1 N N N -9.378  -19.679 6.933 2.690  -3.438 0.198  C15 8UP 16 
8UP N2  N2  N  0 1 N N N -10.617 -19.482 7.086 3.694  -4.354 -0.030 N2  8UP 17 
8UP N1  N1  N  0 1 N N N -8.803  -20.832 6.414 1.505  -3.845 0.558  N1  8UP 18 
8UP C7  C7  C  0 1 Y N N -8.949  -17.694 8.461 4.235  -1.558 -0.356 C7  8UP 19 
8UP C6  C6  C  0 1 Y N N -8.163  -16.676 8.908 4.504  -0.237 -0.515 C6  8UP 20 
8UP H14 H14 H  0 1 N N N -1.463  -17.743 4.164 -2.967 -0.883 -1.480 H14 8UP 21 
8UP H13 H13 H  0 1 N N N -3.013  -16.841 4.063 -3.482 0.820  -1.430 H13 8UP 22 
8UP H12 H12 H  0 1 N N N -4.050  -19.223 3.653 -2.705 0.986  0.919  H12 8UP 23 
8UP H11 H11 H  0 1 N N N -2.524  -19.809 4.397 -2.190 -0.717 0.869  H11 8UP 24 
8UP H9  H9  H  0 1 N N N -4.280  -19.583 6.158 -0.620 -0.188 -0.977 H9  8UP 25 
8UP H10 H10 H  0 1 N N N -3.019  -18.333 6.428 -1.136 1.515  -0.927 H10 8UP 26 
8UP H2  H2  H  0 1 N N N -1.220  -14.983 6.385 1.703  5.147  0.890  H2  8UP 27 
8UP H3  H3  H  0 1 N N N -2.438  -13.977 7.239 1.216  5.050  -0.819 H3  8UP 28 
8UP H1  H1  H  0 1 N N N -1.807  -15.472 8.011 0.030  5.531  0.418  H1  8UP 29 
8UP H5  H5  H  0 1 N N N -6.360  -14.866 9.681 4.736  2.424  -0.745 H5  8UP 30 
8UP H4  H4  H  0 1 N N N -4.196  -14.378 8.638 2.976  4.053  -0.336 H4  8UP 31 
8UP H8  H8  H  0 1 N N N -6.977  -18.903 5.913 0.962  -1.414 0.562  H8  8UP 32 
8UP H17 H17 H  0 1 N N N -10.942 -18.618 7.470 4.575  -4.050 -0.298 H17 8UP 33 
8UP H15 H15 H  0 1 N N N -11.272 -20.190 6.823 3.519  -5.302 0.079  H15 8UP 34 
8UP H16 H16 H  0 1 N N N -7.805  -20.772 6.384 0.799  -3.201 0.718  H16 8UP 35 
8UP H7  H7  H  0 1 N N N -9.911  -17.875 8.918 5.014  -2.285 -0.532 H7  8UP 36 
8UP H6  H6  H  0 1 N N N -8.508  -16.043 9.712 5.492  0.081  -0.814 H6  8UP 37 
# 
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 
8UP BR  C14 SING N N 1  
8UP C14 C13 SING N N 2  
8UP C13 C12 SING N N 3  
8UP O2  C12 SING N N 4  
8UP O2  C11 SING N N 5  
8UP N1  C15 DOUB N N 6  
8UP O1  C1  SING N N 7  
8UP O1  C2  SING N N 8  
8UP C11 C2  DOUB Y N 9  
8UP C11 C10 SING Y N 10 
8UP C9  C10 DOUB Y N 11 
8UP C9  C8  SING Y N 12 
8UP C15 N2  SING N N 13 
8UP C15 C8  SING N N 14 
8UP C2  C3  SING Y N 15 
8UP C10 C5  SING Y N 16 
8UP C8  C7  DOUB Y N 17 
8UP C3  C4  DOUB Y N 18 
8UP C5  C4  SING Y N 19 
8UP C5  C6  DOUB Y N 20 
8UP C7  C6  SING Y N 21 
8UP C14 H14 SING N N 22 
8UP C14 H13 SING N N 23 
8UP C13 H12 SING N N 24 
8UP C13 H11 SING N N 25 
8UP C12 H9  SING N N 26 
8UP C12 H10 SING N N 27 
8UP C1  H2  SING N N 28 
8UP C1  H3  SING N N 29 
8UP C1  H1  SING N N 30 
8UP C4  H5  SING N N 31 
8UP C3  H4  SING N N 32 
8UP C9  H8  SING N N 33 
8UP N2  H17 SING N N 34 
8UP N2  H15 SING N N 35 
8UP N1  H16 SING N N 36 
8UP C7  H7  SING N N 37 
8UP C6  H6  SING N N 38 
# 
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 
8UP SMILES           ACDLabs              12.01 "BrCCCOc1c2c(ccc1OC)ccc(c2)C(=[N@H])N"                                                                           
8UP InChI            InChI                1.03  "InChI=1S/C15H17BrN2O2/c1-19-13-6-5-10-3-4-11(15(17)18)9-12(10)14(13)20-8-2-7-16/h3-6,9H,2,7-8H2,1H3,(H3,17,18)" 
8UP InChIKey         InChI                1.03  IQSSJVGPYCFBSQ-UHFFFAOYSA-N                                                                                      
8UP SMILES_CANONICAL CACTVS               3.370 "COc1ccc2ccc(cc2c1OCCCBr)C(N)=N"                                                                                 
8UP SMILES           CACTVS               3.370 "COc1ccc2ccc(cc2c1OCCCBr)C(N)=N"                                                                                 
8UP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/c1ccc2ccc(c(c2c1)OCCCBr)OC)\N"                                                                         
8UP SMILES           "OpenEye OEToolkits" 1.7.6 "COc1ccc2ccc(cc2c1OCCCBr)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 
8UP "SYSTEMATIC NAME" ACDLabs              12.01 "8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidamide"     
8UP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-(3-bromanylpropoxy)-7-methoxy-naphthalene-2-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8UP "Create component" 2012-07-01 RCSB 
# 
