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 
# 
