data_OG2 # _chem_comp.id OG2 _chem_comp.name "1-(1-adamantyl)-3-ethyl-guanidine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H23 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 221.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OG2 _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 6Y7Z _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 OG2 C1 C1 C 0 1 N N N 16.774 31.900 111.160 -0.452 -0.484 0.042 C1 OG2 1 OG2 N1 N1 N 0 1 N N N 16.149 31.455 109.899 0.936 -0.947 0.096 N1 OG2 2 OG2 C2 C2 C 0 1 N N N 18.214 31.400 111.327 -0.768 0.326 1.302 C2 OG2 3 OG2 N2 N2 N 0 1 N N N 15.178 30.127 108.279 3.269 -0.476 0.010 N2 OG2 4 OG2 C3 C3 C 0 1 N N N 18.791 31.904 112.663 -2.219 0.810 1.246 C3 OG2 5 OG2 C4 C4 C 0 1 N N N 17.938 31.376 113.815 -3.157 -0.396 1.166 C4 OG2 6 OG2 C5 C5 C 0 1 N N N 16.504 31.883 113.660 -2.840 -1.205 -0.094 C5 OG2 7 OG2 C6 C6 C 0 1 N N N 15.925 31.381 112.330 -1.390 -1.690 -0.038 C6 OG2 8 OG2 C7 C7 C 0 1 N N N 16.493 33.409 113.672 -3.036 -0.324 -1.329 C7 OG2 9 OG2 C8 C8 C 0 1 N N N 17.348 33.935 112.523 -2.098 0.883 -1.249 C8 OG2 10 OG2 C9 C9 C 0 1 N N N 16.773 33.435 111.189 -0.648 0.398 -1.193 C9 OG2 11 OG2 C10 C10 C 0 1 N N N 18.781 33.433 112.680 -2.414 1.692 0.011 C10 OG2 12 OG2 N N3 N 0 1 N N N 16.191 29.183 110.117 1.709 1.240 0.072 N OG2 13 OG2 C C11 C 0 1 N N N 15.810 30.231 109.461 1.967 -0.038 0.060 C OG2 14 OG2 C11 C12 C 0 1 N N N 14.667 28.873 107.709 4.367 0.493 -0.028 C11 OG2 15 OG2 C12 C13 C 0 1 N N N 15.754 27.881 107.325 5.703 -0.252 -0.079 C12 OG2 16 OG2 H1 H1 H 0 1 N N N 15.942 32.194 109.258 1.129 -1.896 0.157 H1 OG2 17 OG2 H2 H2 H 0 1 N N N 18.222 30.300 111.318 -0.629 -0.303 2.182 H2 OG2 18 OG2 H3 H3 H 0 1 N N N 18.830 31.778 110.498 -0.100 1.185 1.359 H3 OG2 19 OG2 H4 H4 H 0 1 N N N 15.046 30.965 107.749 3.461 -1.427 0.002 H4 OG2 20 OG2 H5 H5 H 0 1 N N N 19.824 31.542 112.774 -2.444 1.387 2.143 H5 OG2 21 OG2 H6 H6 H 0 1 N N N 17.942 30.276 113.800 -3.017 -1.024 2.045 H6 OG2 22 OG2 H7 H7 H 0 1 N N N 18.351 31.731 114.770 -4.190 -0.051 1.126 H7 OG2 23 OG2 H8 H8 H 0 1 N N N 15.890 31.505 114.491 -3.509 -2.064 -0.151 H8 OG2 24 OG2 H9 H9 H 0 1 N N N 14.893 31.745 112.221 -1.165 -2.266 -0.935 H9 OG2 25 OG2 H10 H10 H 0 1 N N N 15.928 30.281 112.323 -1.250 -2.318 0.842 H10 OG2 26 OG2 H11 H11 H 0 1 N N N 16.901 33.771 114.627 -2.811 -0.900 -2.226 H11 OG2 27 OG2 H12 H12 H 0 1 N N N 15.460 33.769 113.554 -4.069 0.022 -1.369 H12 OG2 28 OG2 H13 H13 H 0 1 N N N 17.341 35.035 112.534 -2.238 1.511 -2.128 H13 OG2 29 OG2 H14 H14 H 0 1 N N N 17.389 33.816 110.361 0.020 1.257 -1.135 H14 OG2 30 OG2 H15 H15 H 0 1 N N N 15.742 33.801 111.077 -0.423 -0.178 -2.090 H15 OG2 31 OG2 H16 H16 H 0 1 N N N 19.395 33.813 111.850 -3.448 2.037 -0.029 H16 OG2 32 OG2 H17 H17 H 0 1 N N N 19.192 33.792 113.635 -1.746 2.551 0.068 H17 OG2 33 OG2 H18 H18 H 0 1 N N N 16.728 29.422 110.926 0.796 1.549 0.178 H18 OG2 34 OG2 H19 H19 H 0 1 N N N 14.085 29.115 106.808 4.267 1.120 -0.914 H19 OG2 35 OG2 H20 H20 H 0 1 N N N 14.011 28.397 108.453 4.333 1.117 0.865 H20 OG2 36 OG2 H21 H21 H 0 1 N N N 15.292 26.974 106.908 5.803 -0.879 0.807 H21 OG2 37 OG2 H22 H22 H 0 1 N N N 16.415 28.335 106.572 5.737 -0.876 -0.972 H22 OG2 38 OG2 H23 H23 H 0 1 N N N 16.341 27.617 108.217 6.520 0.469 -0.108 H23 OG2 39 # # 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 OG2 C12 C11 SING N N 1 OG2 C11 N2 SING N N 2 OG2 N2 C SING N N 3 OG2 C N1 SING N N 4 OG2 C N DOUB N N 5 OG2 N1 C1 SING N N 6 OG2 C1 C9 SING N N 7 OG2 C1 C2 SING N N 8 OG2 C1 C6 SING N N 9 OG2 C9 C8 SING N N 10 OG2 C2 C3 SING N N 11 OG2 C6 C5 SING N N 12 OG2 C8 C10 SING N N 13 OG2 C8 C7 SING N N 14 OG2 C3 C10 SING N N 15 OG2 C3 C4 SING N N 16 OG2 C5 C7 SING N N 17 OG2 C5 C4 SING N N 18 OG2 N1 H1 SING N N 19 OG2 C2 H2 SING N N 20 OG2 C2 H3 SING N N 21 OG2 N2 H4 SING N N 22 OG2 C3 H5 SING N N 23 OG2 C4 H6 SING N N 24 OG2 C4 H7 SING N N 25 OG2 C5 H8 SING N N 26 OG2 C6 H9 SING N N 27 OG2 C6 H10 SING N N 28 OG2 C7 H11 SING N N 29 OG2 C7 H12 SING N N 30 OG2 C8 H13 SING N N 31 OG2 C9 H14 SING N N 32 OG2 C9 H15 SING N N 33 OG2 C10 H16 SING N N 34 OG2 C10 H17 SING N N 35 OG2 N H18 SING N N 36 OG2 C11 H19 SING N N 37 OG2 C11 H20 SING N N 38 OG2 C12 H21 SING N N 39 OG2 C12 H22 SING N N 40 OG2 C12 H23 SING N N 41 # # 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 OG2 InChI InChI 1.03 "InChI=1S/C13H23N3/c1-2-15-12(14)16-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3,(H3,14,15,16)/t9-,10+,11-,13-" OG2 InChIKey InChI 1.03 VGBFQSVFIIHEDN-DNSLJTBWSA-N OG2 SMILES_CANONICAL CACTVS 3.385 "CCNC(=N)NC12CC3CC(CC(C3)C1)C2" OG2 SMILES CACTVS 3.385 "CCNC(=N)NC12CC3CC(CC(C3)C1)C2" OG2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\NCC)/NC12CC3CC(C1)CC(C3)C2" OG2 SMILES "OpenEye OEToolkits" 2.0.7 "CCNC(=N)NC12CC3CC(C1)CC(C3)C2" # _pdbx_chem_comp_identifier.comp_id OG2 _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-(1-adamantyl)-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 OG2 "Create component" 2020-03-03 PDBE OG2 "Initial release" 2020-03-11 RCSB ##