data_CB1
# 
_chem_comp.id                                    CB1 
_chem_comp.name                                  5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CB1954 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-04-06 
_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                        252.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CB1 
_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        1IDT 
_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 
CB1 C    C    C 0  1 Y N N -9.057  -15.466 51.407 -0.118 -1.373 -0.047 C    CB1 1  
CB1 C1   C1   C 0  1 Y N N -8.012  -15.224 50.486 1.101  -0.725 -0.014 C1   CB1 2  
CB1 C2   C2   C 0  1 Y N N -8.158  -14.143 49.565 1.154  0.667  -0.086 C2   CB1 3  
CB1 C4   C4   C 0  1 Y N N -9.307  -13.328 49.639 -0.028 1.400  -0.202 C4   CB1 4  
CB1 C5   C5   C 0  1 Y N N -10.346 -13.592 50.551 -1.246 0.740  -0.240 C5   CB1 5  
CB1 C8   C8   C 0  1 Y N N -10.210 -14.648 51.484 -1.288 -0.647 -0.162 C8   CB1 6  
CB1 N    N    N 1  1 N N N -6.886  -16.031 50.536 2.351  -1.508 0.109  N    CB1 7  
CB1 O1   O1   O 0  1 N N N -6.617  -16.561 51.599 3.430  -0.951 0.012  O1   CB1 8  
CB1 O2   O2   O -1 1 N N N -6.194  -16.145 49.545 2.302  -2.709 0.307  O2   CB1 9  
CB1 C3   C3   C 0  1 N N N -7.126  -13.837 48.489 2.457  1.364  -0.045 C3   CB1 10 
CB1 N1   N1   N 0  1 N N N -6.168  -12.899 48.702 2.795  2.220  -1.029 N1   CB1 11 
CB1 O    O    O 0  1 N N N -7.189  -14.456 47.435 3.225  1.163  0.876  O    CB1 12 
CB1 N6   N6   N 0  1 N N N -11.534 -12.798 50.514 -2.432 1.470  -0.357 N6   CB1 13 
CB1 C7   C7   C 0  1 N N N -11.971 -12.174 49.233 -3.067 1.458  0.968  C7   CB1 14 
CB1 C9   C9   C 0  1 N N N -12.746 -13.330 49.828 -2.274 2.670  0.475  C9   CB1 15 
CB1 N3   N3   N 1  1 N N N -11.153 -14.877 52.465 -2.591 -1.349 -0.202 N3   CB1 16 
CB1 O3   O3   O 0  1 N N N -11.212 -15.989 52.957 -3.623 -0.712 -0.304 O3   CB1 17 
CB1 O4   O4   O -1 1 N N N -11.862 -13.951 52.819 -2.629 -2.565 -0.134 O4   CB1 18 
CB1 H1   1H   H 0  1 N N N -8.972  -16.308 52.078 -0.156 -2.450 0.013  H1   CB1 19 
CB1 H41  1H4  H 0  1 N N N -9.392  -12.478 48.978 0.007  2.478  -0.262 H41  CB1 20 
CB1 HN11 1HN1 H 0  0 N N N -6.054  -12.353 49.532 3.650  2.677  -1.003 HN11 CB1 21 
CB1 HN12 2HN1 H 0  0 N N N -5.597  -12.850 47.883 2.184  2.377  -1.767 HN12 CB1 22 
CB1 H71  1H7  H 0  1 N N N -11.507 -11.944 48.262 -4.153 1.547  1.009  H71  CB1 23 
CB1 H72  2H7  H 0  1 N N N -12.275 -11.144 48.996 -2.614 0.837  1.740  H72  CB1 24 
CB1 H91  1H9  H 0  1 N N N -13.793 -13.528 50.103 -1.296 2.849  0.922  H91  CB1 25 
CB1 H92  2H9  H 0  1 N N N -12.973 -14.330 49.431 -2.835 3.560  0.191  H92  CB1 26 
# 
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 
CB1 C  C1   DOUB Y N 1  
CB1 C  C8   SING Y N 2  
CB1 C  H1   SING N N 3  
CB1 C1 C2   SING Y N 4  
CB1 C1 N    SING N N 5  
CB1 C2 C4   DOUB Y N 6  
CB1 C2 C3   SING N N 7  
CB1 C4 C5   SING Y N 8  
CB1 C4 H41  SING N N 9  
CB1 C5 C8   DOUB Y N 10 
CB1 C5 N6   SING N N 11 
CB1 C8 N3   SING N N 12 
CB1 N  O1   DOUB N N 13 
CB1 N  O2   SING N N 14 
CB1 C3 N1   SING N N 15 
CB1 C3 O    DOUB N N 16 
CB1 N1 HN11 SING N N 17 
CB1 N1 HN12 SING N N 18 
CB1 N6 C7   SING N N 19 
CB1 N6 C9   SING N N 20 
CB1 C7 C9   SING N N 21 
CB1 C7 H71  SING N N 22 
CB1 C7 H72  SING N N 23 
CB1 C9 H91  SING N N 24 
CB1 C9 H92  SING N N 25 
CB1 N3 O3   DOUB N N 26 
CB1 N3 O4   SING N N 27 
# 
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 
CB1 SMILES           ACDLabs              10.04 [O-][N+](=O)c1c(cc(c(c1)[N+]([O-])=O)N2CC2)C(=O)N                                                  
CB1 InChI            InChI                1.02b InChI=1/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)/f/h10H2 
CB1 InChIKey         InChI                1.02b WOCXQMCIOTUMJV-GIMVELNWCA                                                                          
CB1 SMILES_CANONICAL CACTVS               3.341 NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O                                                    
CB1 SMILES           CACTVS               3.341 NC(=O)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O                                                    
CB1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N                                                  
CB1 SMILES           "OpenEye OEToolkits" 1.5.0 c1c(c(cc(c1N2CC2)[N+](=O)[O-])[N+](=O)[O-])C(=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 
CB1 "SYSTEMATIC NAME" ACDLabs              10.04 5-aziridin-1-yl-2,4-dinitrobenzamide    
CB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(aziridin-1-yl)-2,4-dinitro-benzamide 
# 
