data_II6 # _chem_comp.id II6 _chem_comp.name "[(1R,3S,5R)-3-(aminomethyl)-5-methyl-cyclohexyl]methanol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-08 _chem_comp.pdbx_modified_date 2015-05-08 _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 157.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code II6 _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 5ALL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 II6 C1 C1 C 0 1 N N N 19.025 9.545 13.692 1.274 -0.888 0.222 C1 II6 1 II6 C2 C2 C 0 1 N N N 18.515 8.810 11.336 -1.225 -0.905 0.210 C2 II6 2 II6 C3 C3 C 0 1 N N N 17.095 10.546 12.453 0.010 1.266 0.287 C3 II6 3 II6 C4 C4 C 0 1 N N R 19.596 9.016 12.384 0.032 -1.601 -0.317 C4 II6 4 II6 C5 C5 C 0 1 N N S 18.226 10.802 13.430 1.267 0.570 -0.241 C5 II6 5 II6 C6 C6 C 0 1 N N R 17.695 10.080 11.141 -1.232 0.554 -0.253 C6 II6 6 II6 C7 C7 C 0 1 N N N 20.280 7.703 12.643 0.039 -3.059 0.146 C7 II6 7 II6 C8 C8 C 0 1 N N N 17.855 11.558 14.691 2.509 1.283 0.299 C8 II6 8 II6 C9 C9 C 0 1 N N N 16.597 9.859 10.135 -2.488 1.250 0.274 C9 II6 9 II6 N10 N10 N 0 1 N N N 16.711 10.997 15.394 3.712 0.691 -0.301 N10 II6 10 II6 O11 O11 O 0 1 N N N 17.174 9.588 8.870 -3.645 0.659 -0.321 O11 II6 11 II6 H11C H11C H 0 0 N N N 18.370 8.783 14.140 1.268 -0.924 1.312 H11C II6 12 II6 H12C H12C H 0 0 N N N 19.849 9.773 14.384 2.169 -1.384 -0.153 H12C II6 13 II6 H4 H4 H 0 1 N N N 20.333 9.737 12.000 0.037 -1.565 -1.406 H4 II6 14 II6 H5 H5 H 0 1 N N N 18.917 11.470 12.894 1.272 0.606 -1.330 H5 II6 15 II6 H21C H21C H 0 0 N N N 18.987 8.536 10.381 -2.109 -1.412 -0.175 H21C II6 16 II6 H22C H22C H 0 0 N N N 17.848 7.998 11.661 -1.230 -0.940 1.299 H22C II6 17 II6 H6 H6 H 0 1 N N N 18.363 10.869 10.764 -1.227 0.589 -1.342 H6 II6 18 II6 H31C H31C H 0 0 N N N 16.427 9.769 12.853 0.005 1.231 1.376 H31C II6 19 II6 H32C H32C H 0 0 N N N 16.525 11.473 12.293 0.005 2.305 -0.043 H32C II6 20 II6 H71C H71C H 0 0 N N N 20.696 7.314 11.702 0.034 -3.094 1.235 H71C II6 21 II6 H72C H72C H 0 0 N N N 21.093 7.850 13.370 -0.846 -3.566 -0.239 H72C II6 22 II6 H73C H73C H 0 0 N N N 19.552 6.984 13.047 0.934 -3.555 -0.230 H73C II6 23 II6 H81C H81C H 0 0 N N N 18.720 11.546 15.370 2.459 2.341 0.045 H81C II6 24 II6 H82C H82C H 0 0 N N N 17.619 12.597 14.416 2.550 1.171 1.383 H82C II6 25 II6 H91C H91C H 0 0 N N N 15.978 9.005 10.448 -2.539 1.137 1.357 H91C II6 26 II6 H92C H92C H 0 0 N N N 15.971 10.761 10.069 -2.450 2.309 0.020 H92C II6 27 II6 H101 H101 H 0 0 N N N 16.522 11.541 16.211 3.668 0.724 -1.308 H101 II6 28 II6 H102 H102 H 0 0 N N N 15.912 11.010 14.793 4.546 1.144 0.040 H102 II6 29 II6 H11 H11 H 0 1 N N N 16.485 9.448 8.231 -4.480 1.051 -0.032 H11 II6 30 # 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 II6 C1 C4 SING N N 1 II6 C1 C5 SING N N 2 II6 C2 C4 SING N N 3 II6 C2 C6 SING N N 4 II6 C3 C5 SING N N 5 II6 C3 C6 SING N N 6 II6 C4 C7 SING N N 7 II6 C5 C8 SING N N 8 II6 C6 C9 SING N N 9 II6 C8 N10 SING N N 10 II6 C9 O11 SING N N 11 II6 C1 H11C SING N N 12 II6 C1 H12C SING N N 13 II6 C4 H4 SING N N 14 II6 C5 H5 SING N N 15 II6 C2 H21C SING N N 16 II6 C2 H22C SING N N 17 II6 C6 H6 SING N N 18 II6 C3 H31C SING N N 19 II6 C3 H32C SING N N 20 II6 C7 H71C SING N N 21 II6 C7 H72C SING N N 22 II6 C7 H73C SING N N 23 II6 C8 H81C SING N N 24 II6 C8 H82C SING N N 25 II6 C9 H91C SING N N 26 II6 C9 H92C SING N N 27 II6 N10 H101 SING N N 28 II6 N10 H102 SING N N 29 II6 O11 H11 SING N N 30 # 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 II6 InChI InChI 1.03 "InChI=1S/C9H19NO/c1-7-2-8(5-10)4-9(3-7)6-11/h7-9,11H,2-6,10H2,1H3/t7-,8+,9-/m1/s1" II6 InChIKey InChI 1.03 OCRWQOBBCGSFAT-HRDYMLBCSA-N II6 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1C[C@H](CN)C[C@H](CO)C1" II6 SMILES CACTVS 3.385 "C[CH]1C[CH](CN)C[CH](CO)C1" II6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1C[C@@H](C[C@@H](C1)CO)CN" II6 SMILES "OpenEye OEToolkits" 1.7.6 "CC1CC(CC(C1)CO)CN" # 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 II6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R,3S,5R)-3-(aminomethyl)-5-methyl-cyclohexyl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site II6 "Create component" 2015-03-08 EBI II6 "Initial release" 2015-05-13 RCSB #