data_3B3
# 
_chem_comp.id                                    3B3 
_chem_comp.name                                  (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        262.265 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3B3 
_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        2CGV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
3B3 C1   C1   C 0  1 Y N N 4.052  -3.979 19.212 -3.077 1.414  -0.082 C1   3B3 1  
3B3 C2   C2   C 0  1 Y N N 5.352  -4.185 18.764 -2.718 2.729  -0.168 C2   3B3 2  
3B3 C3   C3   C 0  1 Y N N 5.570  -5.152 17.702 -1.371 3.080  -0.220 C3   3B3 3  
3B3 N4   N4   N 0  1 Y N N 4.573  -5.900 17.101 -0.422 2.176  -0.188 N4   3B3 4  
3B3 C4A  C4A  C 0  1 Y N N 3.267  -5.721 17.517 -0.705 0.874  -0.099 C4A  3B3 5  
3B3 C4B  C4B  C 0  1 Y N N 2.190  -6.399 16.934 0.322  -0.094 -0.070 C4B  3B3 6  
3B3 N5   N5   N 0  1 N N N 2.405  -7.284 15.945 1.659  0.298  -0.123 N5   3B3 7  
3B3 C6   C6   C 0  1 N N N 3.744  -7.531 15.258 2.721  -0.711 -0.087 C6   3B3 8  
3B3 C8A  C8A  C 0  1 Y N N 0.867  -6.204 17.350 -0.007 -1.430 0.017  C8A  3B3 9  
3B3 C9   C9   C 0  1 Y N N 0.662  -5.284 18.378 -1.337 -1.834 0.072  C9   3B3 10 
3B3 C10  C10  C 0  1 Y N N 1.787  -4.615 18.934 -2.349 -0.923 0.040  C10  3B3 11 
3B3 C1A  C1A  C 0  1 Y N N 3.049  -4.774 18.539 -2.054 0.447  -0.048 C1A  3B3 12 
3B3 CB   CB   C 0  1 N N S 3.925  -6.663 13.895 4.084  -0.021 -0.158 CB   3B3 13 
3B3 CA   CA   C 0  1 N N N 5.399  -6.090 13.758 5.187  -1.077 -0.246 CA   3B3 14 
3B3 N    N    N 0  1 N N N 5.969  -5.901 12.429 6.496  -0.414 -0.315 N    3B3 15 
3B3 O    O    O 0  1 N N N 2.798  -2.717 20.309 -4.579 -0.731 0.726  O    3B3 16 
3B3 OXT  OXT  O -1 1 N N N 0.240  -3.669 20.227 -4.093 -2.394 -0.479 OXT  3B3 17 
3B3 N1   N1   N 1  1 N N N 1.652  -3.689 19.861 -3.757 -1.376 0.099  N1   3B3 18 
3B3 O16  O16  O 0  1 N N N 3.275  -5.369 14.048 4.277  0.774  1.013  O16  3B3 19 
3B3 H1   H1   H 0  1 N N N 3.811  -3.281 20.000 -4.117 1.125  -0.041 H1   3B3 20 
3B3 H2   H2   H 0  1 N N N 6.179  -3.640 19.195 -3.478 3.496  -0.196 H2   3B3 21 
3B3 H3   H3   H 0  1 N N N 6.583  -5.298 17.357 -1.101 4.124  -0.287 H3   3B3 22 
3B3 H5   H5   H 0  1 N N N 2.161  -8.168 16.343 1.887  1.239  -0.184 H5   3B3 23 
3B3 H6C1 1H6C H 0  0 N N N 3.784  -8.595 14.982 2.610  -1.386 -0.936 H6C1 3B3 24 
3B3 H6C2 2H6C H 0  0 N N N 4.548  -7.252 15.955 2.650  -1.280 0.841  H6C2 3B3 25 
3B3 H8A  H8A  H 0  1 N N N 0.046  -6.740 16.897 0.778  -2.172 0.043  H8A  3B3 26 
3B3 H9   H9   H 0  1 N N N -0.334 -5.083 18.745 -1.571 -2.886 0.139  H9   3B3 27 
3B3 HB   HB   H 0  1 N N N 3.578  -7.332 13.094 4.122  0.618  -1.041 HB   3B3 28 
3B3 HAC1 1HAC H 0  0 N N N 6.031  -6.867 14.212 5.039  -1.683 -1.140 HAC1 3B3 29 
3B3 HAC2 2HAC H 0  0 N N N 5.391  -5.099 14.235 5.149  -1.716 0.637  HAC2 3B3 30 
3B3 HN1  1HN  H 0  1 N N N 6.491  -5.048 12.408 6.634  0.048  0.571  HN1  3B3 31 
3B3 HN2  2HN  H 0  1 N N N 5.233  -5.858 11.753 7.189  -1.145 -0.371 HN2  3B3 32 
3B3 H16  H16  H 0  1 N N N 3.133  -5.192 14.971 4.237  0.172  1.769  H16  3B3 33 
# 
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 
3B3 C1  C2   DOUB Y N 1  
3B3 C1  C1A  SING Y N 2  
3B3 C1  H1   SING N N 3  
3B3 C2  C3   SING Y N 4  
3B3 C2  H2   SING N N 5  
3B3 C3  N4   DOUB Y N 6  
3B3 C3  H3   SING N N 7  
3B3 N4  C4A  SING Y N 8  
3B3 C4A C4B  DOUB Y N 9  
3B3 C4A C1A  SING Y N 10 
3B3 C4B N5   SING N N 11 
3B3 C4B C8A  SING Y N 12 
3B3 N5  C6   SING N N 13 
3B3 N5  H5   SING N N 14 
3B3 C6  CB   SING N N 15 
3B3 C6  H6C1 SING N N 16 
3B3 C6  H6C2 SING N N 17 
3B3 C8A C9   DOUB Y N 18 
3B3 C8A H8A  SING N N 19 
3B3 C9  C10  SING Y N 20 
3B3 C9  H9   SING N N 21 
3B3 C10 C1A  DOUB Y N 22 
3B3 C10 N1   SING N N 23 
3B3 CB  CA   SING N N 24 
3B3 CB  O16  SING N N 25 
3B3 CB  HB   SING N N 26 
3B3 CA  N    SING N N 27 
3B3 CA  HAC1 SING N N 28 
3B3 CA  HAC2 SING N N 29 
3B3 N   HN1  SING N N 30 
3B3 N   HN2  SING N N 31 
3B3 O   N1   DOUB N N 32 
3B3 OXT N1   SING N N 33 
3B3 O16 H16  SING N N 34 
# 
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 
3B3 SMILES           ACDLabs              10.04 [O-][N+](=O)c1ccc(NCC(O)CN)c2ncccc12                                                                      
3B3 InChI            InChI                1.02b InChI=1/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1 
3B3 InChIKey         InChI                1.02b MBZPCTWLFNYBND-QMMMGPOBBM                                                                                 
3B3 SMILES_CANONICAL CACTVS               3.341 NC[C@H](O)CNc1ccc(c2cccnc12)[N+]([O-])=O                                                                  
3B3 SMILES           CACTVS               3.341 NC[CH](O)CNc1ccc(c2cccnc12)[N+]([O-])=O                                                                   
3B3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(ccc(c2nc1)NC[C@H](CN)O)[N+](=O)[O-]                                                                
3B3 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(ccc(c2nc1)NCC(CN)O)[N+](=O)[O-]                                                                    
# 
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 
3B3 "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol 
3B3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol 
# 
