data_AGB
# 
_chem_comp.id                                    AGB 
_chem_comp.name                                  "N-(1-ADAMANTYL)-N'-(4-GUANIDINOBENZYL)UREA" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H27 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-25 
_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                        341.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AGB 
_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        1EJN 
_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 
AGB C1   C1   C 0 1 N N N 22.616 11.298 27.097 -0.373 1.481  -5.701 C1   AGB 1  
AGB C2   C2   C 0 1 N N N 22.796 12.765 27.579 -1.266 0.318  -6.139 C2   AGB 2  
AGB C3   C3   C 0 1 N N N 23.992 10.549 27.135 -0.536 1.712  -4.198 C3   AGB 3  
AGB C4   C4   C 0 1 N N N 21.600 10.570 28.028 1.087  1.147  -6.010 C4   AGB 4  
AGB C5   C5   C 0 1 N N N 22.330 12.040 29.973 0.598  -1.282 -5.691 C5   AGB 5  
AGB C6   C6   C 0 1 N N N 23.345 12.757 29.031 -0.862 -0.947 -5.382 C6   AGB 6  
AGB C7   C7   C 0 1 N N N 22.140 10.570 29.491 1.491  -0.119 -5.253 C7   AGB 7  
AGB C8   C8   C 0 1 N N N 24.707 12.000 29.069 -1.025 -0.717 -3.878 C8   AGB 8  
AGB C9   C9   C 0 1 N N N 23.505 9.813  29.546 1.328  0.111  -3.749 C9   AGB 9  
AGB C10  C10  C 0 1 N N N 24.538 10.513 28.604 -0.132 0.445  -3.441 C10  AGB 10 
AGB N1   N1   N 0 1 N N N 27.203 8.020  29.094 -0.133 -0.115 0.192  N1   AGB 11 
AGB C12  C12  C 0 1 N N N 26.083 8.532  28.549 0.010  -0.319 -1.131 C12  AGB 12 
AGB N2   N2   N 0 1 N N N 25.856 9.863  28.707 -0.289 0.666  -2.001 N2   AGB 13 
AGB O1   O1   O 0 1 N N N 25.316 7.784  27.936 0.410  -1.391 -1.542 O1   AGB 14 
AGB C11  C11  C 0 1 N N N 27.582 6.642  28.835 0.191  -1.187 1.137  C11  AGB 15 
AGB C13  C13  C 0 1 Y N N 29.779 5.499  29.381 0.961  -0.089 3.250  C13  AGB 16 
AGB C14  C14  C 0 1 Y N N 29.090 6.488  28.660 -0.054 -0.707 2.544  C14  AGB 17 
AGB C15  C15  C 0 1 Y N N 29.799 7.326  27.768 -1.295 -0.884 3.127  C15  AGB 18 
AGB C16  C16  C 0 1 Y N N 31.162 7.074  27.510 -1.524 -0.446 4.416  C16  AGB 19 
AGB C17  C17  C 0 1 Y N N 31.792 5.996  28.148 -0.505 0.173  5.128  C17  AGB 20 
AGB C18  C18  C 0 1 Y N N 31.105 5.208  29.077 0.738  0.355  4.538  C18  AGB 21 
AGB N3   N3   N 0 1 N N N 33.196 5.899  27.639 -0.734 0.619  6.434  N3   AGB 22 
AGB N4   N4   N 0 1 N N N 33.234 3.427  27.526 0.068  0.964  8.585  N4   AGB 23 
AGB C19  C19  C 0 1 N N N 33.580 4.670  27.513 0.233  0.450  7.398  C19  AGB 24 
AGB N5   N5   N 0 1 N N N 34.851 4.876  27.281 1.374  -0.260 7.110  N5   AGB 25 
AGB H1   H1   H 0 1 N N N 22.231 11.299 26.050 -0.661 2.383  -6.241 H1   AGB 26 
AGB H21  1H2  H 0 1 N N N 23.433 13.363 26.887 -2.306 0.557  -5.919 H21  AGB 27 
AGB H22  2H2  H 0 1 N N N 21.858 13.361 27.483 -1.149 0.154  -7.210 H22  AGB 28 
AGB H31  1H3  H 0 1 N N N 23.926 9.529  26.687 -1.577 1.950  -3.978 H31  AGB 29 
AGB H32  2H3  H 0 1 N N N 24.729 10.990 26.424 0.099  2.540  -3.886 H32  AGB 30 
AGB H41  1H4  H 0 1 N N N 20.576 11.006 27.957 1.203  0.982  -7.081 H41  AGB 31 
AGB H42  2H4  H 0 1 N N N 21.360 9.542  27.667 1.723  1.975  -5.698 H42  AGB 32 
AGB H51  1H5  H 0 1 N N N 22.630 12.099 31.045 0.886  -2.184 -5.151 H51  AGB 33 
AGB H52  2H5  H 0 1 N N N 21.362 12.589 30.051 0.715  -1.446 -6.762 H52  AGB 34 
AGB H6   H6   H 0 1 N N N 23.491 13.807 29.374 -1.498 -1.776 -5.694 H6   AGB 35 
AGB H7   H7   H 0 1 N N N 21.410 10.054 30.158 2.532  -0.357 -5.473 H7   AGB 36 
AGB H81  1H8  H 0 1 N N N 25.488 12.529 28.475 -0.737 -1.619 -3.339 H81  AGB 37 
AGB H82  2H8  H 0 1 N N N 25.184 12.064 30.074 -2.066 -0.478 -3.658 H82  AGB 38 
AGB H91  1H9  H 0 1 N N N 23.888 9.714  30.588 1.964  0.939  -3.438 H91  AGB 39 
AGB H92  2H9  H 0 1 N N N 23.392 8.728  29.312 1.616  -0.791 -3.210 H92  AGB 40 
AGB HN1  HN1  H 0 1 N N N 27.158 8.155  30.104 -0.452 0.739  0.520  HN1  AGB 41 
AGB HN2  HN2  H 0 1 N N N 26.704 10.392 28.909 -0.607 1.521  -1.673 HN2  AGB 42 
AGB H111 1H11 H 0 0 N N N 27.194 5.959  29.627 1.239  -1.464 1.026  H111 AGB 43 
AGB H112 2H11 H 0 0 N N N 27.028 6.227  27.960 -0.437 -2.054 0.934  H112 AGB 44 
AGB H13  H13  H 0 1 N N N 29.275 4.946  30.192 1.930  0.047  2.792  H13  AGB 45 
AGB H15  H15  H 0 1 N N N 29.291 8.172  27.275 -2.087 -1.367 2.573  H15  AGB 46 
AGB H16  H16  H 0 1 N N N 31.730 7.714  26.815 -2.494 -0.585 4.871  H16  AGB 47 
AGB H18  H18  H 0 1 N N N 31.608 4.358  29.569 1.532  0.837  5.089  H18  AGB 48 
AGB HN3  HN3  H 0 1 N N N 33.840 6.430  28.224 -1.574 1.047  6.661  HN3  AGB 49 
AGB HN4  HN4  H 0 1 N N N 32.246 3.172  27.515 -0.696 1.532  8.765  HN4  AGB 50 
AGB HN51 1HN5 H 0 0 N N N 35.153 3.907  27.181 2.056  -0.379 7.789  HN51 AGB 51 
AGB HN52 2HN5 H 0 0 N N N 35.350 5.436  27.971 1.495  -0.646 6.228  HN52 AGB 52 
# 
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 
AGB C1  C2   SING N N 1  
AGB C1  C3   SING N N 2  
AGB C1  C4   SING N N 3  
AGB C1  H1   SING N N 4  
AGB C2  C6   SING N N 5  
AGB C2  H21  SING N N 6  
AGB C2  H22  SING N N 7  
AGB C3  C10  SING N N 8  
AGB C3  H31  SING N N 9  
AGB C3  H32  SING N N 10 
AGB C4  C7   SING N N 11 
AGB C4  H41  SING N N 12 
AGB C4  H42  SING N N 13 
AGB C5  C6   SING N N 14 
AGB C5  C7   SING N N 15 
AGB C5  H51  SING N N 16 
AGB C5  H52  SING N N 17 
AGB C6  C8   SING N N 18 
AGB C6  H6   SING N N 19 
AGB C7  C9   SING N N 20 
AGB C7  H7   SING N N 21 
AGB C8  C10  SING N N 22 
AGB C8  H81  SING N N 23 
AGB C8  H82  SING N N 24 
AGB C9  C10  SING N N 25 
AGB C9  H91  SING N N 26 
AGB C9  H92  SING N N 27 
AGB C10 N2   SING N N 28 
AGB N1  C12  SING N N 29 
AGB N1  C11  SING N N 30 
AGB N1  HN1  SING N N 31 
AGB C12 N2   SING N N 32 
AGB C12 O1   DOUB N N 33 
AGB N2  HN2  SING N N 34 
AGB C11 C14  SING N N 35 
AGB C11 H111 SING N N 36 
AGB C11 H112 SING N N 37 
AGB C13 C14  DOUB Y N 38 
AGB C13 C18  SING Y N 39 
AGB C13 H13  SING N N 40 
AGB C14 C15  SING Y N 41 
AGB C15 C16  DOUB Y N 42 
AGB C15 H15  SING N N 43 
AGB C16 C17  SING Y N 44 
AGB C16 H16  SING N N 45 
AGB C17 C18  DOUB Y N 46 
AGB C17 N3   SING N N 47 
AGB C18 H18  SING N N 48 
AGB N3  C19  SING N N 49 
AGB N3  HN3  SING N N 50 
AGB N4  C19  DOUB N N 51 
AGB N4  HN4  SING N N 52 
AGB C19 N5   SING N N 53 
AGB N5  HN51 SING N N 54 
AGB N5  HN52 SING N N 55 
# 
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 
AGB SMILES           ACDLabs              10.04 O=C(NCc1ccc(NC(=[N@H])N)cc1)NC24CC3CC(CC(C2)C3)C4                                                                                                                                         
AGB InChI            InChI                1.02b InChI=1/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)/t13-,14+,15-,19-/f/h20,22-24H,21H2/b20-17- 
AGB InChIKey         InChI                1.02b YQPLKJCBEOVDBS-URRMGTAGDU                                                                                                                                                                 
AGB SMILES_CANONICAL CACTVS               3.341 NC(=N)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1                                                                                                                                             
AGB SMILES           CACTVS               3.341 NC(=N)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1                                                                                                                                             
AGB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\Nc1ccc(cc1)CNC(=O)NC23CC4CC(C2)CC(C4)C3                                                                                                                                       
AGB SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)Nc1ccc(cc1)CNC(=O)NC23CC4CC(C2)CC(C4)C3                                                                                                                                          
# 
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 
AGB "SYSTEMATIC NAME" ACDLabs              10.04 1-(4-carbamimidamidobenzyl)-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]urea 
AGB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(1-adamantyl)-1-[(4-carbamimidamidophenyl)methyl]urea                       
# 
