data_9AK # _chem_comp.id 9AK _chem_comp.name "N1-(2-hydroxyethyl)-2-methyl-1,2-propanediamine" _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 2017-05-03 _chem_comp.pdbx_modified_date 2018-05-25 _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 9AK _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 5NV7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 9AK C2 C1 C 0 1 N N N -33.087 35.824 8.673 -0.614 0.735 -0.483 C2 9AK 1 9AK C3 C2 C 0 1 N N N -33.058 34.390 8.155 -1.817 -0.078 0.000 C3 9AK 2 9AK N1 N1 N 0 1 N N N -31.949 36.576 8.117 0.613 0.201 0.124 N1 9AK 3 9AK C5 C3 C 0 1 N N N -32.699 34.445 6.680 -3.095 0.478 -0.631 C5 9AK 4 9AK C6 C4 C 0 1 N N N -32.005 33.589 8.924 -1.641 -1.542 -0.408 C6 9AK 5 9AK C7 C5 C 0 1 N N N -31.979 37.983 8.572 1.791 0.959 -0.319 C7 9AK 6 9AK N4 N2 N 0 1 N N N -34.378 33.751 8.316 -1.914 0.013 1.463 N4 9AK 7 9AK O9 O1 O 0 1 N N N -30.780 38.754 6.569 3.254 -0.956 -0.142 O9 9AK 8 9AK C8 C6 C 0 1 N N N -30.780 38.754 8.010 3.046 0.375 0.333 C8 9AK 9 9AK H1 H1 H 0 1 N N N -33.020 35.818 9.771 -0.542 0.667 -1.568 H1 9AK 10 9AK H2 H2 H 0 1 N N N -34.028 36.305 8.366 -0.740 1.778 -0.191 H2 9AK 11 9AK H3 H3 H 0 1 N N N -31.997 36.553 7.118 0.718 -0.781 -0.079 H3 9AK 12 9AK H5 H5 H 0 1 N N N -31.715 34.921 6.559 -3.221 1.520 -0.340 H5 9AK 13 9AK H6 H6 H 0 1 N N N -32.664 33.424 6.273 -3.023 0.410 -1.717 H6 9AK 14 9AK H7 H7 H 0 1 N N N -33.458 35.030 6.140 -3.952 -0.101 -0.287 H7 9AK 15 9AK H8 H8 H 0 1 N N N -32.275 33.556 9.990 -2.498 -2.121 -0.064 H8 9AK 16 9AK H9 H9 H 0 1 N N N -31.960 32.565 8.525 -1.569 -1.610 -1.494 H9 9AK 17 9AK H10 H10 H 0 1 N N N -31.023 34.070 8.810 -0.730 -1.938 0.041 H10 9AK 18 9AK H11 H11 H 0 1 N N N -31.943 38.009 9.671 1.880 0.893 -1.403 H11 9AK 19 9AK H12 H12 H 0 1 N N N -32.909 38.456 8.224 1.682 2.004 -0.026 H12 9AK 20 9AK H13 H13 H 0 1 N N N -34.615 33.714 9.287 -1.966 0.975 1.763 H13 9AK 21 9AK H14 H14 H 0 1 N N N -35.068 34.283 7.824 -2.701 -0.516 1.807 H14 9AK 22 9AK H16 H16 H 0 1 N N N -30.027 39.238 6.252 4.034 -1.389 0.230 H16 9AK 23 9AK H17 H17 H 0 1 N N N -29.853 38.283 8.367 3.909 0.991 0.075 H17 9AK 24 9AK H18 H18 H 0 1 N N N -30.824 39.793 8.367 2.921 0.360 1.415 H18 9AK 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 9AK O9 C8 SING N N 1 9AK C5 C3 SING N N 2 9AK C8 C7 SING N N 3 9AK N1 C7 SING N N 4 9AK N1 C2 SING N N 5 9AK C3 N4 SING N N 6 9AK C3 C2 SING N N 7 9AK C3 C6 SING N N 8 9AK C2 H1 SING N N 9 9AK C2 H2 SING N N 10 9AK N1 H3 SING N N 11 9AK C5 H5 SING N N 12 9AK C5 H6 SING N N 13 9AK C5 H7 SING N N 14 9AK C6 H8 SING N N 15 9AK C6 H9 SING N N 16 9AK C6 H10 SING N N 17 9AK C7 H11 SING N N 18 9AK C7 H12 SING N N 19 9AK N4 H13 SING N N 20 9AK N4 H14 SING N N 21 9AK O9 H16 SING N N 22 9AK C8 H17 SING N N 23 9AK C8 H18 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 9AK InChI InChI 1.03 "InChI=1S/C6H16N2O/c1-6(2,7)5-8-3-4-9/h8-9H,3-5,7H2,1-2H3" 9AK InChIKey InChI 1.03 OEDKOOAJXTXCQZ-UHFFFAOYSA-N 9AK SMILES_CANONICAL CACTVS 3.385 "CC(C)(N)CNCCO" 9AK SMILES CACTVS 3.385 "CC(C)(N)CNCCO" 9AK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(CNCCO)N" 9AK SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(CNCCO)N" # 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 9AK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2-azanyl-2-methyl-propyl)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 9AK "Create component" 2017-05-03 EBI 9AK "Initial release" 2018-05-30 RCSB #