data_C9N # _chem_comp.id C9N _chem_comp.name "2-[[(2~{S})-2-azanylpropyl]-methyl-amino]ethanol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-23 _chem_comp.pdbx_modified_date 2023-11-03 _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 132.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C9N _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 6EVH _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 C9N C1 C1 C 0 1 N N S N N N 31.873 4.569 12.900 1.922 -0.004 0.086 C1 C9N 1 C9N C2 C2 C 0 1 N N N N N N 31.816 4.312 14.420 0.660 0.257 -0.739 C2 C9N 2 C9N C3 C3 C 0 1 N N N N N N 31.542 2.951 16.213 -1.705 0.746 -0.562 C3 C9N 3 C9N C4 C4 C 0 1 N N N N N N 30.856 1.726 16.856 -2.244 -0.678 -0.709 C4 C9N 4 C9N N2 N1 N 0 1 N N N N N N 31.667 2.909 14.779 -0.419 0.712 0.148 N2 C9N 5 C9N N N2 N 0 1 N N N Y Y N 30.605 4.085 12.323 1.614 -0.950 1.167 N C9N 6 C9N C1B C5 C 0 1 N N N N N N 32.093 6.010 12.608 3.007 -0.595 -0.815 C1B C9N 7 C9N CN C6 C 0 1 N N N N N N 32.243 1.790 14.470 -0.104 2.024 0.730 CN C9N 8 C9N O O1 O 0 1 N N N N N N 31.832 0.645 17.344 -2.540 -1.211 0.584 O C9N 9 C9N H1 H1 H 0 1 N N N N N N 32.707 3.986 12.481 2.277 0.934 0.515 H1 C9N 10 C9N H2 H2 H 0 1 N N N N N N 32.748 4.687 14.869 0.866 1.025 -1.484 H2 C9N 11 C9N H3 H3 H 0 1 N N N N N N 30.961 4.867 14.833 0.356 -0.662 -1.239 H3 C9N 12 C9N H31 H4 H 0 1 N N N N N N 32.553 3.036 16.639 -1.563 1.184 -1.550 H31 C9N 13 C9N H32 H5 H 0 1 N N N N N N 30.957 3.844 16.476 -2.416 1.347 0.004 H32 C9N 14 C9N H5 H8 H 0 1 N N N Y Y N 30.489 3.115 12.538 1.283 -1.828 0.795 H5 C9N 15 C9N H6 H9 H 0 1 N Y N Y Y N 29.843 4.605 12.709 2.414 -1.089 1.765 H6 C9N 16 C9N HB3 H10 H 0 1 N N N N N N 33.046 6.334 13.053 3.236 0.107 -1.617 HB3 C9N 17 C9N HB2 H11 H 0 1 N N N N N N 32.127 6.162 11.519 3.906 -0.781 -0.228 HB2 C9N 18 C9N HB1 H12 H 0 1 N N N N N N 31.269 6.601 13.036 2.653 -1.533 -1.243 HB1 C9N 19 C9N HN2 H13 H 0 1 N N N N N N 31.762 0.966 15.018 -0.009 2.761 -0.067 HN2 C9N 20 C9N HN1 H14 H 0 1 N N N N N N 32.148 1.615 13.388 -0.905 2.322 1.407 HN1 C9N 21 C9N HN3 H15 H 0 1 N N N N N N 33.308 1.839 14.742 0.834 1.961 1.282 HN3 C9N 22 C9N H H16 H 0 1 N N N N N N 31.343 -0.074 17.726 -2.887 -2.113 0.567 H C9N 23 C9N H42 H18 H 0 1 N N N N N N 30.266 2.073 17.717 -3.151 -0.663 -1.312 H42 C9N 24 C9N H4 H19 H 0 1 N N N N N N 30.185 1.275 16.110 -1.494 -1.302 -1.196 H4 C9N 25 # 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 C9N N C1 SING N N 1 C9N C1B C1 SING N N 2 C9N C1 C2 SING N N 3 C9N C2 N2 SING N N 4 C9N CN N2 SING N N 5 C9N N2 C3 SING N N 6 C9N C3 C4 SING N N 7 C9N C4 O SING N N 8 C9N C1 H1 SING N N 9 C9N C2 H2 SING N N 10 C9N C2 H3 SING N N 11 C9N C3 H31 SING N N 12 C9N C3 H32 SING N N 13 C9N N H5 SING N N 14 C9N N H6 SING N N 15 C9N C1B HB3 SING N N 16 C9N C1B HB2 SING N N 17 C9N C1B HB1 SING N N 18 C9N CN HN2 SING N N 19 C9N CN HN1 SING N N 20 C9N CN HN3 SING N N 21 C9N O H SING N N 22 C9N C4 H42 SING N N 23 C9N C4 H4 SING N N 24 # 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 C9N InChI InChI 1.03 "InChI=1S/C6H16N2O/c1-6(7)5-8(2)3-4-9/h6,9H,3-5,7H2,1-2H3/t6-/m0/s1" C9N InChIKey InChI 1.03 RVKPNBCSECRBTR-LURJTMIESA-N C9N SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)CN(C)CCO" C9N SMILES CACTVS 3.385 "C[CH](N)CN(C)CCO" C9N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](CN(C)CCO)N" C9N SMILES "OpenEye OEToolkits" 2.0.6 "CC(CN(C)CCO)N" # _pdbx_chem_comp_identifier.comp_id C9N _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[[(2~{S})-2-azanylpropyl]-methyl-amino]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C9N "Create component" 2017-11-23 EBI C9N "Modify atom id" 2017-11-23 EBI C9N "Initial release" 2018-07-18 RCSB C9N "Modify backbone" 2023-11-03 PDBE #