data_OG8 # _chem_comp.id OG8 _chem_comp.name "1-(1-adamantylmethyl)guanidine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 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 207.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OG8 _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 6Y85 _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 OG8 C1 C1 C 0 1 N N N 18.061 30.828 110.631 1.275 -0.907 -0.000 C1 OG8 1 OG8 N2 N1 N 0 1 N N N 16.977 30.346 108.100 4.028 -1.132 -0.000 N2 OG8 2 OG8 C3 C2 C 0 1 N N N 17.661 31.069 113.127 -0.440 0.412 1.249 C3 OG8 3 OG8 C4 C3 C 0 1 N N N 17.207 32.024 114.240 -1.894 0.888 1.249 C4 OG8 4 OG8 C5 C4 C 0 1 N N N 18.161 33.217 114.304 -2.155 1.732 0.000 C5 OG8 5 OG8 C6 C5 C 0 1 N N N 18.149 33.953 112.964 -1.894 0.888 -1.249 C6 OG8 6 OG8 C9 C6 C 0 1 N N N 15.781 33.251 112.601 -2.566 -1.169 0.000 C9 OG8 7 OG8 C10 C7 C 0 1 N N N 16.236 32.295 111.491 -1.112 -1.644 0.000 C10 OG8 8 OG8 N N2 N 0 1 N N N 15.536 28.643 109.044 4.370 1.162 -0.000 N OG8 9 OG8 C C8 C 0 1 N N N 16.485 29.536 109.143 3.531 0.073 -0.000 C OG8 10 OG8 C11 C9 C 0 1 N N N 15.793 32.516 113.940 -2.827 -0.325 1.249 C11 OG8 11 OG8 C2 C10 C 0 1 N N N 17.659 31.781 111.764 -0.179 -0.432 0.000 C2 OG8 12 OG8 C7 C11 C 0 1 N N N 18.601 32.994 111.854 -0.440 0.412 -1.249 C7 OG8 13 OG8 C8 C12 C 0 1 N N N 16.734 34.444 112.663 -2.827 -0.325 -1.249 C8 OG8 14 OG8 N1 N3 N 0 1 N N N 17.114 29.753 110.390 2.168 0.254 -0.000 N1 OG8 15 OG8 H1 H1 H 0 1 N N N 19.033 30.380 110.886 1.461 -1.508 0.890 H1 OG8 16 OG8 H2 H2 H 0 1 N N N 18.159 31.415 109.706 1.461 -1.508 -0.890 H2 OG8 17 OG8 H3 H3 H 0 1 N N N 17.705 30.956 108.411 3.437 -1.901 -0.000 H3 OG8 18 OG8 H4 H4 H 0 1 N N N 16.975 30.210 113.086 0.225 1.276 1.249 H4 OG8 19 OG8 H5 H5 H 0 1 N N N 18.679 30.715 113.348 -0.254 -0.189 2.139 H5 OG8 20 OG8 H6 H6 H 0 1 N N N 17.216 31.494 115.204 -2.080 1.489 2.139 H6 OG8 21 OG8 H7 H7 H 0 1 N N N 19.180 32.861 114.517 -3.191 2.070 0.000 H7 OG8 22 OG8 H8 H8 H 0 1 N N N 17.838 33.902 115.101 -1.490 2.596 -0.000 H8 OG8 23 OG8 H9 H9 H 0 1 N N N 18.835 34.811 113.009 -2.080 1.489 -2.139 H9 OG8 24 OG8 H10 H10 H 0 1 N N N 14.762 33.605 112.385 -3.231 -2.033 0.000 H10 OG8 25 OG8 H11 H11 H 0 1 N N N 16.223 32.827 110.529 -0.927 -2.246 0.890 H11 OG8 26 OG8 H12 H12 H 0 1 N N N 15.546 31.440 111.446 -0.927 -2.246 -0.890 H12 OG8 27 OG8 H13 H13 H 0 1 N N N 15.258 28.117 109.848 5.331 1.034 -0.000 H13 OG8 28 OG8 H14 H14 H 0 1 N N N 15.088 28.485 108.164 4.000 2.059 -0.000 H14 OG8 29 OG8 H15 H15 H 0 1 N N N 15.467 33.201 114.737 -2.641 -0.926 2.139 H15 OG8 30 OG8 H16 H16 H 0 1 N N N 15.108 31.656 113.892 -3.863 0.014 1.249 H16 OG8 31 OG8 H17 H17 H 0 1 N N N 19.620 32.644 112.073 -0.254 -0.189 -2.139 H17 OG8 32 OG8 H18 H18 H 0 1 N N N 18.595 33.527 110.892 0.225 1.276 -1.249 H18 OG8 33 OG8 H19 H19 H 0 1 N N N 16.726 34.969 111.697 -3.863 0.014 -1.249 H19 OG8 34 OG8 H20 H20 H 0 1 N N N 16.408 35.132 113.457 -2.641 -0.926 -2.139 H20 OG8 35 OG8 H21 H21 H 0 1 N N N 16.896 29.135 111.145 1.798 1.151 -0.000 H21 OG8 36 # # 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 OG8 N2 C DOUB N N 1 OG8 N C SING N N 2 OG8 C N1 SING N N 3 OG8 N1 C1 SING N N 4 OG8 C1 C2 SING N N 5 OG8 C10 C2 SING N N 6 OG8 C10 C9 SING N N 7 OG8 C2 C7 SING N N 8 OG8 C2 C3 SING N N 9 OG8 C7 C6 SING N N 10 OG8 C9 C8 SING N N 11 OG8 C9 C11 SING N N 12 OG8 C8 C6 SING N N 13 OG8 C6 C5 SING N N 14 OG8 C3 C4 SING N N 15 OG8 C11 C4 SING N N 16 OG8 C4 C5 SING N N 17 OG8 C1 H1 SING N N 18 OG8 C1 H2 SING N N 19 OG8 N2 H3 SING N N 20 OG8 C3 H4 SING N N 21 OG8 C3 H5 SING N N 22 OG8 C4 H6 SING N N 23 OG8 C5 H7 SING N N 24 OG8 C5 H8 SING N N 25 OG8 C6 H9 SING N N 26 OG8 C9 H10 SING N N 27 OG8 C10 H11 SING N N 28 OG8 C10 H12 SING N N 29 OG8 N H13 SING N N 30 OG8 N H14 SING N N 31 OG8 C11 H15 SING N N 32 OG8 C11 H16 SING N N 33 OG8 C7 H17 SING N N 34 OG8 C7 H18 SING N N 35 OG8 C8 H19 SING N N 36 OG8 C8 H20 SING N N 37 OG8 N1 H21 SING N N 38 # # 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 OG8 InChI InChI 1.03 "InChI=1S/C12H21N3/c13-11(14)15-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H4,13,14,15)/t8-,9+,10-,12-" OG8 InChIKey InChI 1.03 GAYYIZMRYZOIJI-GOCCLTDMSA-N OG8 SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCC12CC3CC(CC(C3)C1)C2" OG8 SMILES CACTVS 3.385 "NC(=N)NCC12CC3CC(CC(C3)C1)C2" OG8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/NCC12CC3CC(C1)CC(C3)C2" OG8 SMILES "OpenEye OEToolkits" 2.0.7 "C1C2CC3CC1CC(C2)(C3)CNC(=N)N" # _pdbx_chem_comp_identifier.comp_id OG8 _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-adamantylmethyl)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 OG8 "Create component" 2020-03-03 PDBE OG8 "Initial release" 2020-03-11 RCSB ##