data_B3N
# 
_chem_comp.id                                    B3N 
_chem_comp.name                                  "4-DIMETHYLAMINO-N-(6-HYDROXYCARBAMOYETHYL)BENZAMIDE-N-HYDROXY-7-(4-DIMETHYLA MINOBENZOYL)AMINOHEPTANAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H25 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-10 
_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                        307.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B3N 
_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        1T67 
_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 
B3N O23  O23  O 0 1 N N N 51.999 -3.770 32.780 -2.504 -0.210 2.077  O23  B3N 1  
B3N C13  C13  C 0 1 N N N 50.902 -4.126 33.193 -1.296 -0.115 2.175  C13  B3N 2  
B3N C14  C14  C 0 1 Y N N 50.226 -3.296 34.260 -0.666 -0.063 3.508  C14  B3N 3  
B3N C15  C15  C 0 1 Y N N 48.875 -3.471 34.559 -1.457 -0.124 4.660  C15  B3N 4  
B3N C16  C16  C 0 1 Y N N 48.271 -2.692 35.559 -0.866 -0.076 5.902  C16  B3N 5  
B3N C17  C17  C 0 1 Y N N 49.006 -1.736 36.275 0.517  0.032  6.012  C17  B3N 6  
B3N N20  N20  N 0 1 N N N 48.405 -0.942 37.273 1.111  0.080  7.268  N20  B3N 7  
B3N C22  C22  C 0 1 N N N 46.988 -1.032 37.595 2.566  0.195  7.387  C22  B3N 8  
B3N C21  C21  C 0 1 N N N 49.207 0.036  37.994 0.281  0.017  8.474  C21  B3N 9  
B3N C18  C18  C 0 1 Y N N 50.365 -1.562 35.972 1.306  0.098  4.868  C18  B3N 10 
B3N C19  C19  C 0 1 Y N N 50.969 -2.344 34.976 0.722  0.045  3.623  C19  B3N 11 
B3N N12  N12  N 0 1 N N N 50.307 -5.232 32.743 -0.532 -0.057 1.066  N12  B3N 12 
B3N C10  C10  C 0 1 N N N 50.883 -6.143 31.765 -1.158 -0.108 -0.256 C10  B3N 13 
B3N C9   C9   C 0 1 N N N 50.413 -5.885 30.330 -0.076 -0.024 -1.335 C9   B3N 14 
B3N C8   C8   C 0 1 N N N 51.248 -4.780 29.676 -0.730 -0.078 -2.718 C8   B3N 15 
B3N C7   C7   C 0 1 N N N 50.818 -4.519 28.231 0.351  0.005  -3.797 C7   B3N 16 
B3N C6   C6   C 0 1 N N N 50.215 -3.139 28.025 -0.302 -0.048 -5.179 C6   B3N 17 
B3N C5   C5   C 0 1 N N N 49.705 -2.973 26.596 0.779  0.035  -6.258 C5   B3N 18 
B3N C1   C1   C 0 1 N N R 50.751 -2.236 25.779 0.126  -0.018 -7.640 C1   B3N 19 
B3N O2   O2   O 0 1 N N N 51.128 -1.113 26.075 -0.776 1.081  -7.784 O2   B3N 20 
B3N N3   N3   N 0 1 N N N 51.244 -2.867 24.724 1.161  0.062  -8.674 N3   B3N 21 
B3N O4   O4   O 0 1 N N N 52.222 -2.413 24.126 1.293  -0.845 -9.476 O4   B3N 22 
B3N H15  H15  H 0 1 N N N 48.286 -4.223 34.007 -2.530 -0.209 4.574  H15  B3N 23 
B3N H16  H16  H 0 1 N N N 47.201 -2.833 35.786 -1.476 -0.123 6.791  H16  B3N 24 
B3N H221 1H22 H 0 0 N N N 46.763 -2.098 37.832 2.845  0.218  8.440  H221 B3N 25 
B3N H222 2H22 H 0 0 N N N 46.513 -0.404 38.384 3.038  -0.661 6.905  H222 B3N 26 
B3N H223 3H22 H 0 0 N N N 46.417 -0.875 36.650 2.899  1.113  6.903  H223 B3N 27 
B3N H211 1H21 H 0 0 N N N 49.698 0.709  37.253 0.918  0.068  9.357  H211 B3N 28 
B3N H212 2H21 H 0 0 N N N 48.732 0.664  38.783 -0.415 0.854  8.480  H212 B3N 29 
B3N H213 3H21 H 0 0 N N N 50.088 -0.484 38.437 -0.276 -0.919 8.482  H213 B3N 30 
B3N H18  H18  H 0 1 N N N 50.959 -0.810 36.517 2.379  0.183  4.957  H18  B3N 31 
B3N H19  H19  H 0 1 N N N 52.041 -2.209 34.753 1.336  0.092  2.735  H19  B3N 32 
B3N H12  H12  H 0 1 N N N 49.388 -5.385 33.158 0.431  0.019  1.145  H12  B3N 33 
B3N H101 1H10 H 0 0 N N N 50.694 -7.203 32.056 -1.706 -1.044 -0.363 H101 B3N 34 
B3N H102 2H10 H 0 0 N N N 51.996 -6.129 31.823 -1.846 0.730  -0.366 H102 B3N 35 
B3N H91  1H9  H 0 1 N N N 49.322 -5.658 30.287 0.471  0.911  -1.229 H91  B3N 36 
B3N H92  2H9  H 0 1 N N N 50.414 -6.819 29.721 0.611  -0.863 -1.226 H92  B3N 37 
B3N H81  1H8  H 0 1 N N N 52.338 -5.004 29.740 -1.278 -1.014 -2.825 H81  B3N 38 
B3N H82  2H8  H 0 1 N N N 51.226 -3.844 30.281 -1.418 0.760  -2.827 H82  B3N 39 
B3N H71  1H7  H 0 1 N N N 50.121 -5.313 27.875 0.899  0.941  -3.690 H71  B3N 40 
B3N H72  2H7  H 0 1 N N N 51.666 -4.690 27.528 1.039  -0.832 -3.687 H72  B3N 41 
B3N H61  1H6  H 0 1 N N N 50.932 -2.331 28.302 -0.850 -0.984 -5.286 H61  B3N 42 
B3N H62  2H6  H 0 1 N N N 49.418 -2.922 28.774 -0.990 0.790  -5.289 H62  B3N 43 
B3N H51  1H5  H 0 1 N N N 48.708 -2.475 26.557 1.327  0.971  -6.151 H51  B3N 44 
B3N H52  2H5  H 0 1 N N N 49.413 -3.945 26.134 1.467  -0.802 -6.149 H52  B3N 45 
B3N H1   H1   H 0 1 N N N 50.946 -1.209 26.168 -0.422 -0.954 -7.747 H1   B3N 46 
B3N HO2  HO2  H 0 1 N N N 51.783 -0.652 25.564 -0.252 1.887  -7.683 HO2  B3N 47 
# 
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 
B3N O23 C13  DOUB N N 1  
B3N C13 C14  SING N N 2  
B3N C13 N12  SING N N 3  
B3N C14 C15  DOUB Y N 4  
B3N C14 C19  SING Y N 5  
B3N C15 C16  SING Y N 6  
B3N C15 H15  SING N N 7  
B3N C16 C17  DOUB Y N 8  
B3N C16 H16  SING N N 9  
B3N C17 N20  SING N N 10 
B3N C17 C18  SING Y N 11 
B3N N20 C22  SING N N 12 
B3N N20 C21  SING N N 13 
B3N C22 H221 SING N N 14 
B3N C22 H222 SING N N 15 
B3N C22 H223 SING N N 16 
B3N C21 H211 SING N N 17 
B3N C21 H212 SING N N 18 
B3N C21 H213 SING N N 19 
B3N C18 C19  DOUB Y N 20 
B3N C18 H18  SING N N 21 
B3N C19 H19  SING N N 22 
B3N N12 C10  SING N N 23 
B3N N12 H12  SING N N 24 
B3N C10 C9   SING N N 25 
B3N C10 H101 SING N N 26 
B3N C10 H102 SING N N 27 
B3N C9  C8   SING N N 28 
B3N C9  H91  SING N N 29 
B3N C9  H92  SING N N 30 
B3N C8  C7   SING N N 31 
B3N C8  H81  SING N N 32 
B3N C8  H82  SING N N 33 
B3N C7  C6   SING N N 34 
B3N C7  H71  SING N N 35 
B3N C7  H72  SING N N 36 
B3N C6  C5   SING N N 37 
B3N C6  H61  SING N N 38 
B3N C6  H62  SING N N 39 
B3N C5  C1   SING N N 40 
B3N C5  H51  SING N N 41 
B3N C5  H52  SING N N 42 
B3N C1  O2   SING N N 43 
B3N C1  N3   SING N N 44 
B3N C1  H1   SING N N 45 
B3N O2  HO2  SING N N 46 
B3N N3  O4   DOUB N N 47 
# 
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 
B3N SMILES           ACDLabs              10.04 O=NC(O)CCCCCCNC(=O)c1ccc(N(C)C)cc1                                                                                           
B3N InChI            InChI                1.02b InChI=1/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,15,20H,3-7,12H2,1-2H3,(H,17,21)/f/h17H 
B3N InChIKey         InChI                1.02b MXWDXXXCTLNLQS-HCKMINDGCV                                                                                                    
B3N SMILES_CANONICAL CACTVS               3.341 CN(C)c1ccc(cc1)C(=O)NCCCCCC[C@@H](O)N=O                                                                                      
B3N SMILES           CACTVS               3.341 CN(C)c1ccc(cc1)C(=O)NCCCCCC[CH](O)N=O                                                                                        
B3N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)C(=O)NCCCCCCC(N=O)O                                                                                           
B3N SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)C(=O)NCCCCCCC(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 
B3N "SYSTEMATIC NAME" ACDLabs              10.04 4-(dimethylamino)-N-[(7R)-7-hydroxy-7-nitrosoheptyl]benzamide 
B3N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-dimethylamino-N-(7-hydroxy-7-nitroso-heptyl)benzamide       
# 
