data_9EE
# 
_chem_comp.id                                    9EE 
_chem_comp.name                                  adipamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-11 
_chem_comp.pdbx_modified_date                    2018-06-08 
_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                        144.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9EE 
_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        5NYB 
_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 
9EE NAG N1  N 0 1 N N N 27.220 17.518 -6.469  -4.276 0.687  -0.000 NAG 9EE 1  
9EE CAB C1  C 0 1 N N N 27.400 16.231 -6.705  -3.134 -0.029 -0.000 CAB 9EE 2  
9EE OAH O1  O 0 1 N N N 28.344 15.631 -6.207  -3.177 -1.241 0.000  OAH 9EE 3  
9EE CAA C2  C 0 1 N N N 26.362 15.535 -7.635  -1.802 0.677  -0.000 CAA 9EE 4  
9EE CAC C3  C 0 1 N N N 26.401 13.978 -7.386  -0.676 -0.358 -0.000 CAC 9EE 5  
9EE CAD C4  C 0 1 N N N 25.547 13.270 -8.460  0.676  0.358  -0.000 CAD 9EE 6  
9EE CAE C5  C 0 1 N N N 25.760 11.774 -8.208  1.802  -0.677 0.000  CAE 9EE 7  
9EE CAF C6  C 0 1 N N N 24.822 10.784 -8.936  3.134  0.029  -0.000 CAF 9EE 8  
9EE OAI O2  O 0 1 N N N 24.744 9.598  -8.620  3.177  1.241  -0.000 OAI 9EE 9  
9EE NAJ N2  N 0 1 N N N 24.028 11.278 -9.841  4.276  -0.687 0.000  NAJ 9EE 10 
9EE H1  H1  H 0 1 N N N 27.858 18.012 -5.878  -5.133 0.232  -0.000 H1  9EE 11 
9EE H2  H2  H 0 1 N N N 26.446 17.998 -6.881  -4.241 1.656  0.004  H2  9EE 12 
9EE H3  H3  H 0 1 N N N 26.611 15.745 -8.686  -1.722 1.301  -0.890 H3  9EE 13 
9EE H4  H4  H 0 1 N N N 25.355 15.918 -7.413  -1.722 1.301  0.890  H4  9EE 14 
9EE H5  H5  H 0 1 N N N 25.996 13.755 -6.388  -0.756 -0.983 0.890  H5  9EE 15 
9EE H6  H6  H 0 1 N N N 27.440 13.621 -7.448  -0.756 -0.983 -0.890 H6  9EE 16 
9EE H7  H7  H 0 1 N N N 25.888 13.545 -9.469  0.756  0.983  -0.890 H7  9EE 17 
9EE H8  H8  H 0 1 N N N 24.485 13.534 -8.347  0.756  0.983  0.890  H8  9EE 18 
9EE H9  H9  H 0 1 N N N 25.644 11.603 -7.128  1.722  -1.301 0.890  H9  9EE 19 
9EE H10 H10 H 0 1 N N N 26.790 11.533 -8.509  1.722  -1.301 -0.890 H10 9EE 20 
9EE H11 H11 H 0 1 N N N 23.349 10.692 -10.284 5.133  -0.232 0.000  H11 9EE 21 
9EE H12 H12 H 0 1 N N N 24.097 12.243 -10.093 4.241  -1.656 0.000  H12 9EE 22 
# 
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 
9EE NAJ CAF SING N N 1  
9EE CAF OAI DOUB N N 2  
9EE CAF CAE SING N N 3  
9EE CAD CAE SING N N 4  
9EE CAD CAC SING N N 5  
9EE CAA CAC SING N N 6  
9EE CAA CAB SING N N 7  
9EE CAB NAG SING N N 8  
9EE CAB OAH DOUB N N 9  
9EE NAG H1  SING N N 10 
9EE NAG H2  SING N N 11 
9EE CAA H3  SING N N 12 
9EE CAA H4  SING N N 13 
9EE CAC H5  SING N N 14 
9EE CAC H6  SING N N 15 
9EE CAD H7  SING N N 16 
9EE CAD H8  SING N N 17 
9EE CAE H9  SING N N 18 
9EE CAE H10 SING N N 19 
9EE NAJ H11 SING N N 20 
9EE NAJ H12 SING N N 21 
# 
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 
9EE InChI            InChI                1.03  "InChI=1S/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)" 
9EE InChIKey         InChI                1.03  GVNWZKBFMFUVNX-UHFFFAOYSA-N                                         
9EE SMILES_CANONICAL CACTVS               3.385 "NC(=O)CCCCC(N)=O"                                                  
9EE SMILES           CACTVS               3.385 "NC(=O)CCCCC(N)=O"                                                  
9EE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CCC(=O)N)CC(=O)N"                                                
9EE SMILES           "OpenEye OEToolkits" 2.0.6 "C(CCC(=O)N)CC(=O)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 
9EE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 hexanediamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9EE "Create component" 2017-05-11 EBI  
9EE "Initial release"  2018-06-13 RCSB 
#