data_ICC
# 
_chem_comp.id                                    ICC 
_chem_comp.name                                  azepan-2-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-29 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        113.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ICC 
_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        3DXW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
ICC O   O   O 0 1 N N N 22.145 -21.882 19.926 -2.361 -0.144 -0.382 O   ICC 1  
ICC C6  C6  C 0 1 N N N 22.255 -21.293 20.987 -1.239 0.026  0.046  C6  ICC 2  
ICC N   N   N 0 1 N N N 22.021 -19.981 21.101 -0.671 1.230  -0.039 N   ICC 3  
ICC C5  C5  C 0 1 N N N 22.675 -22.053 22.231 -0.491 -1.126 0.682  C5  ICC 4  
ICC C4  C4  C 0 1 N N N 21.594 -22.015 23.316 0.635  -1.554 -0.262 C4  ICC 5  
ICC C3  C3  C 0 1 N N N 21.599 -20.716 24.115 1.871  -0.701 -0.047 C3  ICC 6  
ICC C2  C2  C 0 1 N N N 21.055 -19.575 23.267 1.689  0.752  -0.446 C2  ICC 7  
ICC C1  C1  C 0 1 N N N 22.122 -19.121 22.278 0.687  1.452  0.483  C1  ICC 8  
ICC HN  HN  H 0 1 N N N 21.736 -19.523 20.259 -1.156 1.964  -0.448 HN  ICC 9  
ICC H5  H5  H 0 1 N N N 22.862 -23.102 21.957 -0.068 -0.807 1.635  H5  ICC 10 
ICC H5A H5A H 0 1 N N N 23.581 -21.576 22.634 -1.173 -1.962 0.842  H5A ICC 11 
ICC H4  H4  H 0 1 N N N 20.613 -22.119 22.830 0.883  -2.599 -0.074 H4  ICC 12 
ICC H4A H4A H 0 1 N N N 21.800 -22.837 24.018 0.298  -1.446 -1.293 H4A ICC 13 
ICC H3  H3  H 0 1 N N N 20.967 -20.837 25.007 2.142  -0.741 1.008  H3  ICC 14 
ICC H3A H3A H 0 1 N N N 22.632 -20.481 24.413 2.690  -1.122 -0.630 H3A ICC 15 
ICC H2  H2  H 0 1 N N N 20.168 -19.919 22.716 2.650  1.263  -0.386 H2  ICC 16 
ICC H2A H2A H 0 1 N N N 20.779 -18.733 23.919 1.323  0.799  -1.472 H2A ICC 17 
ICC H1  H1  H 0 1 N N N 23.121 -19.212 22.730 0.897  2.521  0.514  H1  ICC 18 
ICC H1A H1A H 0 1 N N N 21.971 -18.067 22.002 0.767  1.032  1.485  H1A ICC 19 
# 
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 
ICC O  C6  DOUB N N 1  
ICC C6 N   SING N N 2  
ICC C6 C5  SING N N 3  
ICC N  C1  SING N N 4  
ICC C5 C4  SING N N 5  
ICC C4 C3  SING N N 6  
ICC C3 C2  SING N N 7  
ICC C2 C1  SING N N 8  
ICC N  HN  SING N N 9  
ICC C5 H5  SING N N 10 
ICC C5 H5A SING N N 11 
ICC C4 H4  SING N N 12 
ICC C4 H4A SING N N 13 
ICC C3 H3  SING N N 14 
ICC C3 H3A SING N N 15 
ICC C2 H2  SING N N 16 
ICC C2 H2A SING N N 17 
ICC C1 H1  SING N N 18 
ICC C1 H1A SING N N 19 
# 
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 
ICC SMILES           ACDLabs              10.04 O=C1NCCCCC1                                          
ICC SMILES_CANONICAL CACTVS               3.341 O=C1CCCCCN1                                          
ICC SMILES           CACTVS               3.341 O=C1CCCCCN1                                          
ICC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(=O)NCC1"                                      
ICC SMILES           "OpenEye OEToolkits" 1.5.0 "C1CCC(=O)NCC1"                                      
ICC InChI            InChI                1.03  "InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)" 
ICC InChIKey         InChI                1.03  JBKVHLHDHHXQEQ-UHFFFAOYSA-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 
ICC "SYSTEMATIC NAME" ACDLabs              10.04 azepan-2-one 
ICC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 azepan-2-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ICC "Create component"  2008-07-29 PDBJ 
ICC "Modify descriptor" 2011-06-04 RCSB 
#