data_HBN
# 
_chem_comp.id                                    HBN 
_chem_comp.name                                  "N-(2-NAPHTHYL)HISTIDINAMIDE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               HIS 
_chem_comp.pdbx_synonyms                         "L-HISTIDINE BETA NAPHTHYLAMIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-05 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        280.324 
_chem_comp.one_letter_code                       H 
_chem_comp.three_letter_code                     HBN 
_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        1VEA 
_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 
HBN C1  C1  C 0 1 Y N N 47.576 -104.154 85.841 1.593  0.218  -4.283 C1  HBN 1  
HBN C2  C2  C 0 1 Y N N 48.727 -103.337 85.821 1.546  0.016  -5.628 C2  HBN 2  
HBN C3  C3  C 0 1 Y N N 49.069 -102.549 86.954 0.340  -0.253 -6.271 C3  HBN 3  
HBN C4  C4  C 0 1 Y N N 48.260 -102.568 88.127 -0.826 -0.322 -5.573 C4  HBN 4  
HBN C4A C4A C 0 1 Y N N 47.096 -103.381 88.177 -0.818 -0.119 -4.183 C4A HBN 5  
HBN C8A C8A C 0 1 Y N N 46.752 -104.193 86.996 0.408  0.155  -3.529 C8A HBN 6  
HBN C8  C8  C 0 1 Y N N 45.615 -104.993 87.038 0.418  0.365  -2.140 C8  HBN 7  
HBN C7  C7  C 0 1 Y N N 44.772 -105.054 88.183 -0.761 0.290  -1.434 C7  HBN 8  
HBN C6  C6  C 0 1 Y N N 45.093 -104.269 89.334 -1.968 0.018  -2.088 C6  HBN 9  
HBN C5  C5  C 0 1 Y N N 46.250 -103.434 89.332 -2.005 -0.183 -3.432 C5  HBN 10 
HBN N1  N1  N 0 1 N N N 43.741 -105.813 88.169 -0.754 0.493  -0.050 N1  HBN 11 
HBN N   N   N 0 1 N N N 40.701 -107.819 89.132 1.770  0.560  2.563  N   HBN 12 
HBN CA  CA  C 0 1 N N R 41.884 -107.420 88.392 0.366  0.422  2.153  CA  HBN 13 
HBN C   C   C 0 1 N N N 43.092 -106.767 89.046 0.303  0.094  0.683  C   HBN 14 
HBN O   O   O 0 1 N N N 43.462 -107.092 90.156 1.202  -0.529 0.162  O   HBN 15 
HBN CB  CB  C 0 1 N N N 42.038 -107.609 87.073 -0.290 -0.701 2.956  CB  HBN 16 
HBN CG  CG  C 0 1 Y N N 41.244 -108.199 85.955 -0.226 -0.373 4.425  CG  HBN 17 
HBN ND1 ND1 N 0 1 Y N N 41.672 -108.077 84.649 -1.160 0.319  5.148  ND1 HBN 18 
HBN CD2 CD2 C 0 1 Y N N 40.060 -108.918 86.051 0.757  -0.709 5.281  CD2 HBN 19 
HBN CE1 CE1 C 0 1 Y N N 40.673 -108.760 84.042 -0.711 0.386  6.420  CE1 HBN 20 
HBN NE2 NE2 N 0 1 Y N N 39.659 -109.301 84.786 0.437  -0.227 6.491  NE2 HBN 21 
HBN H1  H1  H 0 1 N N N 47.321 -104.760 84.955 2.535  0.426  -3.797 H1  HBN 22 
HBN HC2 H2  H 0 1 N N N 49.360 -103.314 84.918 2.458  0.065  -6.205 HC2 HBN 23 
HBN H3  H3  H 0 1 N N N 49.971 -101.916 86.922 0.331  -0.411 -7.339 H3  HBN 24 
HBN H4  H4  H 0 1 N N N 48.535 -101.951 88.999 -1.753 -0.533 -6.085 H4  HBN 25 
HBN H8  H8  H 0 1 N N N 45.376 -105.592 86.143 1.345  0.579  -1.629 H8  HBN 26 
HBN H6  H6  H 0 1 N N N 44.445 -104.307 90.226 -2.884 -0.031 -1.517 H6  HBN 27 
HBN H5  H5  H 0 1 N N N 46.490 -102.829 90.222 -2.944 -0.392 -3.922 H5  HBN 28 
HBN HN1 HN1 H 0 1 N N N 43.347 -105.611 87.249 -1.510 0.922  0.380  HN1 HBN 29 
HBN H   1HN H 0 1 N N N 39.890 -108.256 88.693 2.216  -0.324 2.373  H   HBN 30 
HBN H2  2HN H 0 1 N Y N 40.367 -106.998 89.637 2.189  1.236  1.941  H2  HBN 31 
HBN HA  HA  H 0 1 N N N 40.880 -107.564 88.856 -0.160 1.358  2.339  HA  HBN 32 
HBN HB2 1HB H 0 1 N N N 42.264 -106.582 86.700 -1.332 -0.804 2.651  HB2 HBN 33 
HBN HB3 2HB H 0 1 N N N 43.001 -108.167 87.013 0.236  -1.637 2.769  HB3 HBN 34 
HBN HD1 HD1 H 0 1 N N N 42.489 -107.616 84.248 -1.989 0.691  4.809  HD1 HBN 35 
HBN HD2 HD2 H 0 1 N N N 39.522 -109.148 86.985 1.650  -1.263 5.034  HD2 HBN 36 
HBN HE1 HE1 H 0 1 N N N 40.685 -108.875 82.945 -1.219 0.869  7.242  HE1 HBN 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 
HBN C1  C2  DOUB Y N 1  
HBN C1  C8A SING Y N 2  
HBN C1  H1  SING N N 3  
HBN C2  C3  SING Y N 4  
HBN C2  HC2 SING N N 5  
HBN C3  C4  DOUB Y N 6  
HBN C3  H3  SING N N 7  
HBN C4  C4A SING Y N 8  
HBN C4  H4  SING N N 9  
HBN C4A C8A SING Y N 10 
HBN C4A C5  DOUB Y N 11 
HBN C8A C8  DOUB Y N 12 
HBN C8  C7  SING Y N 13 
HBN C8  H8  SING N N 14 
HBN C7  C6  DOUB Y N 15 
HBN C7  N1  SING N N 16 
HBN C6  C5  SING Y N 17 
HBN C6  H6  SING N N 18 
HBN C5  H5  SING N N 19 
HBN N1  C   SING N N 20 
HBN N1  HN1 SING N N 21 
HBN N   CA  SING N N 22 
HBN N   H   SING N N 23 
HBN N   H2  SING N N 24 
HBN CA  C   SING N N 25 
HBN CA  CB  SING N N 26 
HBN CA  HA  SING N N 27 
HBN C   O   DOUB N N 28 
HBN CB  CG  SING N N 29 
HBN CB  HB2 SING N N 30 
HBN CB  HB3 SING N N 31 
HBN CG  ND1 SING Y N 32 
HBN CG  CD2 DOUB Y N 33 
HBN ND1 CE1 SING Y N 34 
HBN ND1 HD1 SING N N 35 
HBN CD2 NE2 SING Y N 36 
HBN CD2 HD2 SING N N 37 
HBN CE1 NE2 DOUB Y N 38 
HBN CE1 HE1 SING N N 39 
# 
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 
HBN SMILES           ACDLabs              10.04 "O=C(Nc2cc1ccccc1cc2)C(N)Cc3cncn3"                                                                                                               
HBN InChI            InChI                1.02b "InChI=1/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1/f/h19-20H" 
HBN InChIKey         InChI                1.02b DKDILZBBFKZMRO-LRTAOQIEDI                                                                                                                        
HBN SMILES_CANONICAL CACTVS               3.341 "N[C@H](Cc1[nH]cnc1)C(=O)Nc2ccc3ccccc3c2"                                                                                                        
HBN SMILES           CACTVS               3.341 "N[CH](Cc1[nH]cnc1)C(=O)Nc2ccc3ccccc3c2"                                                                                                         
HBN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)N"                                                                                                          
HBN SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc2cc(ccc2c1)NC(=O)C(Cc3cnc[nH]3)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 
HBN "SYSTEMATIC NAME" ACDLabs              10.04 N-naphthalen-2-yl-D-histidinamide                            
HBN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-3-(3H-imidazol-4-yl)-N-naphthalen-2-yl-propanamide" 
# 
