data_OFZ # _chem_comp.id OFZ _chem_comp.name "1-(2-adamantylmethyl)-3-ethyl-guanidine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H25 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-03 _chem_comp.pdbx_modified_date 2020-03-06 _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 235.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OFZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6Y80 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OFZ C6 C1 C 0 1 N N N 17.854 33.670 113.622 -3.893 0.247 -0.984 C6 OFZ 1 OFZ C5 C2 C 0 1 N N N 16.695 33.950 112.664 -3.642 0.901 0.376 C5 OFZ 2 OFZ C8 C3 C 0 1 N N N 19.245 32.886 111.703 -2.344 -1.616 -0.373 C8 OFZ 3 OFZ C13 C4 C 0 1 N N N 15.471 26.893 106.386 6.189 1.064 -0.146 C13 OFZ 4 OFZ C9 C5 C 0 1 N N N 17.813 31.264 112.956 -1.459 0.421 -1.517 C9 OFZ 5 OFZ C10 C6 C 0 1 N N N 16.655 31.543 111.994 -1.207 1.075 -0.157 C10 OFZ 6 OFZ C12 C7 C 0 1 N N N 14.956 28.124 107.040 5.156 -0.061 -0.244 C12 OFZ 7 OFZ C2 C8 C 0 1 N N N 17.200 31.909 110.604 -0.902 -0.007 0.881 C2 OFZ 8 OFZ C4 C9 C 0 1 N N N 17.248 34.322 111.287 -3.337 -0.181 1.414 C4 OFZ 9 OFZ C3 C10 C 0 1 N N N 18.083 33.160 110.742 -2.093 -0.962 0.987 C3 OFZ 10 OFZ N N1 N 0 1 N N N 16.724 30.394 107.578 2.883 -1.630 -0.228 N OFZ 11 OFZ C C11 C 0 1 N N N 16.467 29.473 108.447 2.744 -0.381 0.116 C OFZ 12 OFZ C1 C12 C 0 1 N N N 17.957 30.748 109.931 0.342 -0.788 0.453 C1 OFZ 13 OFZ C11 C13 C 0 1 N N N 15.819 32.700 112.545 -2.451 1.857 0.270 C11 OFZ 14 OFZ C7 C14 C 0 1 N N N 18.690 32.512 113.079 -2.649 -0.534 -1.411 C7 OFZ 15 OFZ N1 N2 N 0 1 N N N 17.076 29.631 109.627 1.505 0.102 0.467 N1 OFZ 16 OFZ N2 N3 N 0 1 N N N 15.674 28.409 108.277 3.836 0.454 0.130 N2 OFZ 17 OFZ H1 H1 H 0 1 N N N 18.483 34.568 113.710 -4.741 -0.434 -0.908 H1 OFZ 18 OFZ H2 H2 H 0 1 N N N 17.456 33.403 114.612 -4.110 1.017 -1.723 H2 OFZ 19 OFZ H3 H3 H 0 1 N N N 16.092 34.783 113.053 -4.528 1.458 0.681 H3 OFZ 20 OFZ H4 H4 H 0 1 N N N 19.854 32.056 111.315 -1.458 -2.173 -0.678 H4 OFZ 21 OFZ H5 H5 H 0 1 N N N 19.868 33.788 111.792 -3.192 -2.297 -0.298 H5 OFZ 22 OFZ H6 H6 H 0 1 N N N 14.909 26.707 105.459 5.910 1.873 -0.821 H6 OFZ 23 OFZ H7 H7 H 0 1 N N N 16.537 27.023 106.149 6.221 1.439 0.877 H7 OFZ 24 OFZ H8 H8 H 0 1 N N N 15.348 26.038 107.066 7.171 0.681 -0.424 H8 OFZ 25 OFZ H9 H9 H 0 1 N N N 17.411 31.000 113.945 -1.676 1.192 -2.257 H9 OFZ 26 OFZ H10 H10 H 0 1 N N N 18.416 30.429 112.570 -0.572 -0.136 -1.822 H10 OFZ 27 OFZ H11 H11 H 0 1 N N N 16.025 30.645 111.912 -0.359 1.756 -0.233 H11 OFZ 28 OFZ H12 H12 H 0 1 N N N 15.078 28.973 106.351 5.124 -0.436 -1.267 H12 OFZ 29 OFZ H13 H13 H 0 1 N N N 13.889 27.988 107.269 5.435 -0.870 0.431 H13 OFZ 30 OFZ H14 H14 H 0 1 N N N 16.344 32.169 109.964 -0.724 0.460 1.850 H14 OFZ 31 OFZ H15 H15 H 0 1 N N N 17.880 35.218 111.375 -3.158 0.286 2.383 H15 OFZ 32 OFZ H16 H16 H 0 1 N N N 16.414 34.528 110.600 -4.185 -0.861 1.490 H16 OFZ 33 OFZ H17 H17 H 0 1 N N N 18.484 33.432 109.754 -1.876 -1.732 1.726 H17 OFZ 34 OFZ H18 H18 H 0 1 N N N 17.348 31.086 107.939 2.112 -2.219 -0.237 H18 OFZ 35 OFZ H19 H19 H 0 1 N N N 18.751 30.401 110.609 0.507 -1.614 1.144 H19 OFZ 36 OFZ H20 H20 H 0 1 N N N 18.407 31.111 108.995 0.196 -1.180 -0.553 H20 OFZ 37 OFZ H21 H21 H 0 1 N N N 14.980 32.904 111.863 -2.669 2.627 -0.469 H21 OFZ 38 OFZ H22 H22 H 0 1 N N N 15.428 32.430 113.537 -2.273 2.323 1.239 H22 OFZ 39 OFZ H23 H23 H 0 1 N N N 19.524 32.307 113.767 -2.828 -1.001 -2.380 H23 OFZ 40 OFZ H24 H24 H 0 1 N N N 16.918 28.945 110.338 1.402 1.032 0.724 H24 OFZ 41 OFZ H25 H25 H 0 1 N N N 15.568 27.773 109.041 3.733 1.384 0.386 H25 OFZ 42 # # 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 OFZ C13 C12 SING N N 1 OFZ C12 N2 SING N N 2 OFZ N C DOUB N N 3 OFZ N2 C SING N N 4 OFZ C N1 SING N N 5 OFZ N1 C1 SING N N 6 OFZ C1 C2 SING N N 7 OFZ C2 C3 SING N N 8 OFZ C2 C10 SING N N 9 OFZ C3 C4 SING N N 10 OFZ C3 C8 SING N N 11 OFZ C4 C5 SING N N 12 OFZ C8 C7 SING N N 13 OFZ C10 C11 SING N N 14 OFZ C10 C9 SING N N 15 OFZ C11 C5 SING N N 16 OFZ C5 C6 SING N N 17 OFZ C9 C7 SING N N 18 OFZ C7 C6 SING N N 19 OFZ C6 H1 SING N N 20 OFZ C6 H2 SING N N 21 OFZ C5 H3 SING N N 22 OFZ C8 H4 SING N N 23 OFZ C8 H5 SING N N 24 OFZ C13 H6 SING N N 25 OFZ C13 H7 SING N N 26 OFZ C13 H8 SING N N 27 OFZ C9 H9 SING N N 28 OFZ C9 H10 SING N N 29 OFZ C10 H11 SING N N 30 OFZ C12 H12 SING N N 31 OFZ C12 H13 SING N N 32 OFZ C2 H14 SING N N 33 OFZ C4 H15 SING N N 34 OFZ C4 H16 SING N N 35 OFZ C3 H17 SING N N 36 OFZ N H18 SING N N 37 OFZ C1 H19 SING N N 38 OFZ C1 H20 SING N N 39 OFZ C11 H21 SING N N 40 OFZ C11 H22 SING N N 41 OFZ C7 H23 SING N N 42 OFZ N1 H24 SING N N 43 OFZ N2 H25 SING N N 44 # # 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 OFZ InChI InChI 1.03 "InChI=1S/C14H25N3/c1-2-16-14(15)17-8-13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13H,2-8H2,1H3,(H3,15,16,17)/t9-,10+,11-,12+,13-" OFZ InChIKey InChI 1.03 GKPMCHKJTWWYLH-FOPUMGAHSA-N OFZ SMILES_CANONICAL CACTVS 3.385 "CCNC(=N)NCC1C2CC3CC(C2)CC1C3" OFZ SMILES CACTVS 3.385 "CCNC(=N)NCC1C2CC3CC(C2)CC1C3" OFZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\NCC)/NCC1C2CC3CC(C2)CC1C3" OFZ SMILES "OpenEye OEToolkits" 2.0.7 "CCNC(=N)NCC1C2CC3CC(C2)CC1C3" # _pdbx_chem_comp_identifier.comp_id OFZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-(2-adamantylmethyl)-3-ethyl-guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OFZ "Create component" 2020-03-03 PDBE OFZ "Initial release" 2020-03-11 RCSB ##