data_YEG
# 
_chem_comp.id                                    YEG 
_chem_comp.name                                  cyclopentanol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-05-04 
_chem_comp.pdbx_modified_date                    2011-09-16 
_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                        86.132 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YEG 
_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        3RS0 
_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 
YEG C01  C01  C 0 1 N N N 0.601  68.058 -68.144 1.514  0.778  0.102  C01  YEG 1  
YEG C02  C02  C 0 1 N N N 1.963  67.977 -68.759 1.523  -0.741 -0.170 C02  YEG 2  
YEG C03  C03  C 0 1 N N N 2.334  69.389 -69.082 0.078  -1.231 0.027  C03  YEG 3  
YEG C04  C04  C 0 1 N N N 1.041  70.106 -69.262 -0.759 0.007  0.412  C04  YEG 4  
YEG C05  C05  C 0 1 N N N 0.056  69.402 -68.489 0.048  1.205  -0.157 C05  YEG 5  
YEG O06  O06  O 0 1 N N N 1.152  71.399 -68.793 -2.053 -0.057 -0.191 O06  YEG 6  
YEG H01  H01  H 0 1 N N N -0.049 67.266 -68.544 1.794  0.982  1.135  H01  YEG 7  
YEG H01A H01A H 0 0 N N N 0.665  67.938 -67.052 2.188  1.292  -0.584 H01A YEG 8  
YEG H02  H02  H 0 1 N N N 2.684  67.532 -68.058 1.847  -0.935 -1.193 H02  YEG 9  
YEG H02A H02A H 0 0 N N N 1.947  67.358 -69.668 2.187  -1.242 0.533  H02A YEG 10 
YEG H03  H03  H 0 1 N N N 2.920  69.837 -68.266 -0.300 -1.663 -0.899 H03  YEG 11 
YEG H03A H03A H 0 0 N N N 2.938  69.435 -70.000 0.040  -1.971 0.827  H03A YEG 12 
YEG H04  H04  H 0 1 N N N 0.761  70.143 -70.325 -0.848 0.085  1.496  H04  YEG 13 
YEG H05  H05  H 0 1 N N N -0.868 69.291 -69.075 -0.191 2.122  0.382  H05  YEG 14 
YEG H05A H05A H 0 0 N N N -0.166 69.962 -67.569 -0.139 1.323  -1.225 H05A YEG 15 
YEG HO06 HO06 H 0 0 N N N 0.325  71.851 -68.910 -2.621 0.697  0.017  HO06 YEG 16 
# 
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 
YEG C02 C01  SING N N 1  
YEG C05 C01  SING N N 2  
YEG C01 H01  SING N N 3  
YEG C01 H01A SING N N 4  
YEG C03 C02  SING N N 5  
YEG C02 H02  SING N N 6  
YEG C02 H02A SING N N 7  
YEG C04 C03  SING N N 8  
YEG C03 H03  SING N N 9  
YEG C03 H03A SING N N 10 
YEG C04 O06  SING N N 11 
YEG C04 C05  SING N N 12 
YEG C04 H04  SING N N 13 
YEG C05 H05  SING N N 14 
YEG C05 H05A SING N N 15 
YEG O06 HO06 SING N N 16 
# 
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 
YEG SMILES           ACDLabs              12.01 OC1CCCC1                                   
YEG SMILES_CANONICAL CACTVS               3.370 OC1CCCC1                                   
YEG SMILES           CACTVS               3.370 OC1CCCC1                                   
YEG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1CCC(C1)O"                               
YEG SMILES           "OpenEye OEToolkits" 1.7.2 "C1CCC(C1)O"                               
YEG InChI            InChI                1.03  InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 
YEG InChIKey         InChI                1.03  XCIXKGXIYUWCLL-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 
YEG "SYSTEMATIC NAME" ACDLabs              12.01 cyclopentanol 
YEG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 cyclopentanol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YEG "Create component"  2011-05-04 RCSB 
YEG "Modify descriptor" 2011-06-04 RCSB 
#