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 2011-06-04 _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 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" AGB InChI InChI 1.03 "InChI=1S/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-" AGB InChIKey InChI 1.03 YQPLKJCBEOVDBS-CSVIQDERSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AGB "Create component" 2000-04-25 RCSB AGB "Modify descriptor" 2011-06-04 RCSB #