data_OHO
# 
_chem_comp.id                                    OHO 
_chem_comp.name                                  "CYCLOHEXANE AMINOCARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        143.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OHO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1A46 
_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 
OHO N   N   N 0 1 N N N 14.804 -11.921 16.457 0.548  -0.424 1.122  N   OHO 1  
OHO C   C   C 0 1 N N N 15.345 -11.435 17.551 -0.014 0.073  2.241  C   OHO 2  
OHO O   O   O 0 1 N N N 16.474 -11.089 17.731 -0.820 0.979  2.165  O   OHO 3  
OHO OXT OXT O 0 1 N Y N 14.496 -10.945 18.713 0.315  -0.435 3.444  OXT OHO 4  
OHO C1  C1  C 0 1 N N N 15.651 -12.333 15.335 0.189  0.128  -0.185 C1  OHO 5  
OHO C2  C2  C 0 1 N N N 16.039 -13.796 15.250 1.379  -0.002 -1.138 C2  OHO 6  
OHO C3  C3  C 0 1 N N N 14.956 -14.603 14.539 1.004  0.574  -2.504 C3  OHO 7  
OHO C4  C4  C 0 1 N N N 14.599 -13.999 13.180 -0.191 -0.193 -3.072 C4  OHO 8  
OHO C5  C5  C 0 1 N N N 14.168 -12.561 13.354 -1.380 -0.061 -2.119 C5  OHO 9  
OHO C6  C6  C 0 1 N N N 15.277 -11.740 13.998 -1.006 -0.638 -0.753 C6  OHO 10 
OHO HN  HN  H 0 1 N N N 13.785 -11.975 16.477 1.191  -1.147 1.183  HN  OHO 11 
OHO HXT HXT H 0 1 N N N 14.887 -10.593 19.504 -0.089 -0.078 4.247  HXT OHO 12 
OHO H1  H1  H 0 1 N N N 16.608 -11.844 15.630 -0.073 1.181  -0.075 H1  OHO 13 
OHO H21 1H2 H 0 1 N N N 17.036 -13.931 14.770 2.230  0.544  -0.734 H21 OHO 14 
OHO H22 2H2 H 0 1 N N N 16.276 -14.218 16.253 1.642  -1.054 -1.248 H22 OHO 15 
OHO H31 1H3 H 0 1 N N N 15.245 -15.675 14.443 0.741  1.626  -2.395 H31 OHO 16 
OHO H32 2H3 H 0 1 N N N 14.051 -14.722 15.180 1.851  0.481  -3.183 H32 OHO 17 
OHO H41 1H4 H 0 1 N N N 15.431 -14.100 12.445 -0.458 0.218  -4.046 H41 OHO 18 
OHO H42 2H4 H 0 1 N N N 13.832 -14.603 12.641 0.071  -1.245 -3.182 H42 OHO 19 
OHO H51 1H5 H 0 1 N N N 13.827 -12.112 12.391 -1.643 0.990  -2.009 H51 OHO 20 
OHO H52 2H5 H 0 1 N N N 13.212 -12.482 13.922 -2.232 -0.608 -2.523 H52 OHO 21 
OHO H61 1H6 H 0 1 N N N 15.003 -10.662 14.081 -0.743 -1.691 -0.863 H61 OHO 22 
OHO H62 2H6 H 0 1 N N N 16.160 -11.633 13.326 -1.853 -0.545 -0.074 H62 OHO 23 
# 
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 
OHO N   C   SING N N 1  
OHO N   C1  SING N N 2  
OHO N   HN  SING N N 3  
OHO C   O   DOUB N N 4  
OHO C   OXT SING N N 5  
OHO OXT HXT SING N N 6  
OHO C1  C2  SING N N 7  
OHO C1  C6  SING N N 8  
OHO C1  H1  SING N N 9  
OHO C2  C3  SING N N 10 
OHO C2  H21 SING N N 11 
OHO C2  H22 SING N N 12 
OHO C3  C4  SING N N 13 
OHO C3  H31 SING N N 14 
OHO C3  H32 SING N N 15 
OHO C4  C5  SING N N 16 
OHO C4  H41 SING N N 17 
OHO C4  H42 SING N N 18 
OHO C5  C6  SING N N 19 
OHO C5  H51 SING N N 20 
OHO C5  H52 SING N N 21 
OHO C6  H61 SING N N 22 
OHO C6  H62 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 
OHO SMILES           ACDLabs              10.04 O=C(O)NC1CCCCC1                                                     
OHO InChI            InChI                1.02b InChI=1/C7H13NO2/c9-7(10)8-6-4-2-1-3-5-6/h6,8H,1-5H2,(H,9,10)/f/h9H 
OHO InChIKey         InChI                1.02b OQQXGCLLMDQESN-BGGKNDAXCY                                           
OHO SMILES_CANONICAL CACTVS               3.341 OC(=O)NC1CCCCC1                                                     
OHO SMILES           CACTVS               3.341 OC(=O)NC1CCCCC1                                                     
OHO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)NC(=O)O                                                   
OHO SMILES           "OpenEye OEToolkits" 1.5.0 C1CCC(CC1)NC(=O)O                                                   
# 
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 
OHO "SYSTEMATIC NAME" ACDLabs              10.04 "cyclohexylcarbamic acid" 
OHO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "cyclohexylcarbamic acid" 
# 
