data_6XA
# 
_chem_comp.id                                    6XA 
_chem_comp.name                                  6-amino-N-hydroxyhexanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-05-19 
_chem_comp.pdbx_modified_date                    2015-07-24 
_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                        146.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6XA 
_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        4ZUQ 
_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 
6XA C2  C1  C 0 1 N N N -4.691 -3.603 -27.552 -4.050 0.469  -0.010 C2  6XA 1  
6XA C3  C2  C 0 1 N N N -4.117 -4.583 -28.566 -2.751 -0.340 -0.018 C3  6XA 2  
6XA C4  C3  C 0 1 N N N -3.447 -5.772 -27.886 -1.556 0.615  -0.001 C4  6XA 3  
6XA C5  C4  C 0 1 N N N -2.590 -6.560 -28.883 -0.257 -0.193 -0.009 C5  6XA 4  
6XA C6  C5  C 0 1 N N N -3.345 -7.753 -29.432 0.938  0.762  0.008  C6  6XA 5  
6XA C7  C6  C 0 1 N N N -2.568 -8.610 -30.403 2.218  -0.035 0.000  C7  6XA 6  
6XA N1  N1  N 0 1 N N N -5.599 -4.319 -26.682 -5.198 -0.448 -0.026 N1  6XA 7  
6XA N8  N2  N 0 1 N N N -1.316 -8.929 -30.153 3.407  0.600  0.013  N8  6XA 8  
6XA O10 O1  O 0 1 N N N -3.093 -9.041 -31.427 2.177  -1.247 -0.017 O10 6XA 9  
6XA O9  O2  O 0 1 N N N -0.685 -9.743 -31.095 4.609  -0.149 0.005  O9  6XA 10 
6XA H1  H1  H 0 1 N N N -3.876 -3.165 -26.957 -4.089 1.084  0.889  H1  6XA 11 
6XA H2  H2  H 0 1 N N N -5.234 -2.803 -28.076 -4.084 1.110  -0.891 H2  6XA 12 
6XA H3  H3  H 0 1 N N N -3.373 -4.060 -29.185 -2.717 -0.980 0.863  H3  6XA 13 
6XA H4  H4  H 0 1 N N N -4.932 -4.952 -29.206 -2.712 -0.955 -0.917 H4  6XA 14 
6XA H5  H5  H 0 1 N N N -4.222 -6.435 -27.474 -1.590 1.256  -0.882 H5  6XA 15 
6XA H6  H6  H 0 1 N N N -2.806 -5.406 -27.070 -1.595 1.231  0.898  H6  6XA 16 
6XA H7  H7  H 0 1 N N N -1.681 -6.914 -28.374 -0.222 -0.834 0.872  H7  6XA 17 
6XA H8  H8  H 0 1 N N N -2.310 -5.899 -29.716 -0.218 -0.809 -0.908 H8  6XA 18 
6XA H9  H9  H 0 1 N N N -4.242 -7.381 -29.948 0.904  1.403  -0.873 H9  6XA 19 
6XA H10 H10 H 0 1 N N N -3.646 -8.386 -28.584 0.899  1.377  0.907  H10 6XA 20 
6XA H11 H11 H 0 1 N N N -5.985 -3.687 -26.009 -5.154 -1.096 0.746  H11 6XA 21 
6XA H12 H12 H 0 1 N N N -6.337 -4.718 -27.226 -6.068 0.063  -0.021 H12 6XA 22 
6XA H14 H14 H 0 1 N N N -0.843 -8.606 -29.333 3.439  1.569  0.027  H14 6XA 23 
6XA H15 H15 H 0 1 N N N -1.292 -9.945 -31.797 5.410  0.393  0.015  H15 6XA 24 
# 
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 
6XA O10 C7  DOUB N N 1  
6XA O9  N8  SING N N 2  
6XA C7  N8  SING N N 3  
6XA C7  C6  SING N N 4  
6XA C6  C5  SING N N 5  
6XA C5  C4  SING N N 6  
6XA C3  C4  SING N N 7  
6XA C3  C2  SING N N 8  
6XA C2  N1  SING N N 9  
6XA C2  H1  SING N N 10 
6XA C2  H2  SING N N 11 
6XA C3  H3  SING N N 12 
6XA C3  H4  SING N N 13 
6XA C4  H5  SING N N 14 
6XA C4  H6  SING N N 15 
6XA C5  H7  SING N N 16 
6XA C5  H8  SING N N 17 
6XA C6  H9  SING N N 18 
6XA C6  H10 SING N N 19 
6XA N1  H11 SING N N 20 
6XA N1  H12 SING N N 21 
6XA N8  H14 SING N N 22 
6XA O9  H15 SING N N 23 
# 
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 
6XA SMILES           ACDLabs              12.01 "C(N)CCCCC(NO)=O"                                               
6XA InChI            InChI                1.03  "InChI=1S/C6H14N2O2/c7-5-3-1-2-4-6(9)8-10/h10H,1-5,7H2,(H,8,9)" 
6XA InChIKey         InChI                1.03  HAQVDFULTKFINY-UHFFFAOYSA-N                                     
6XA SMILES_CANONICAL CACTVS               3.385 "NCCCCCC(=O)NO"                                                 
6XA SMILES           CACTVS               3.385 "NCCCCCC(=O)NO"                                                 
6XA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(CCC(=O)NO)CCN"                                               
6XA SMILES           "OpenEye OEToolkits" 1.9.2 "C(CCC(=O)NO)CCN"                                               
# 
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 
6XA "SYSTEMATIC NAME" ACDLabs              12.01 6-amino-N-hydroxyhexanamide    
6XA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 6-azanyl-N-oxidanyl-hexanamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6XA "Create component" 2015-05-19 RCSB 
6XA "Initial release"  2015-07-29 RCSB 
# 
