data_3RN
# 
_chem_comp.id                                    3RN 
_chem_comp.name                                  "2-(hydroxymethyl)cyclopent-2-en-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-05-02 
_chem_comp.pdbx_modified_date                    2011-07-29 
_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                        112.127 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3RN 
_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        3RND 
_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 
3RN C1  C1  C 0 1 N N N 0.517  -34.844 -12.665 -0.938 0.735  -0.002 C1  3RN 1  
3RN O1  O1  O 0 1 N N N 1.082  -33.930 -12.068 -1.074 1.941  0.002  O1  3RN 2  
3RN C2  C2  C 0 1 N N N 1.116  -35.616 -13.655 0.328  0.010  -0.000 C2  3RN 3  
3RN O2  O2  O 0 1 N N N 2.597  -34.680 -15.353 2.704  -0.316 0.000  O2  3RN 4  
3RN C3  C3  C 0 1 N N N 0.250  -36.525 -14.110 0.155  -1.303 0.001  C3  3RN 5  
3RN C4  C4  C 0 1 N N N -1.105 -36.415 -13.397 -1.314 -1.643 0.001  C4  3RN 6  
3RN C5  C5  C 0 1 N N N -0.923 -35.268 -12.410 -2.050 -0.292 -0.001 C5  3RN 7  
3RN C6  C6  C 0 1 N N N 2.555  -35.449 -14.148 1.679  0.679  -0.001 C6  3RN 8  
3RN HO2 HO2 H 0 1 N N N 3.498  -34.589 -15.640 3.601  0.043  0.000  HO2 3RN 9  
3RN H3  H3  H 0 1 N N N 0.474  -37.246 -14.882 0.955  -2.030 0.001  H3  3RN 10 
3RN H4  H4  H 0 1 N N N -1.914 -36.200 -14.111 -1.569 -2.212 -0.893 H4  3RN 11 
3RN H5  H5  H 0 1 N N N -1.077 -35.593 -11.370 -2.660 -0.193 0.897  H5  3RN 12 
3RN H6  H6  H 0 1 N N N 2.984  -36.443 -14.343 1.776  1.300  -0.892 H6  3RN 13 
3RN H6A H6A H 0 1 N N N 3.141  -34.932 -13.373 1.776  1.302  0.888  H6A 3RN 14 
3RN H7  H7  H 0 1 N N N -1.358 -37.351 -12.877 -1.570 -2.211 0.895  H7  3RN 15 
3RN H8  H8  H 0 1 N N N -1.632 -34.448 -12.598 -2.665 -0.188 -0.895 H8  3RN 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 
3RN C1 C5  SING N N 1  
3RN C1 O1  DOUB N N 2  
3RN C2 C1  SING N N 3  
3RN O2 C6  SING N N 4  
3RN O2 HO2 SING N N 5  
3RN C3 C2  DOUB N N 6  
3RN C3 C4  SING N N 7  
3RN C3 H3  SING N N 8  
3RN C4 C5  SING N N 9  
3RN C4 H4  SING N N 10 
3RN C5 H5  SING N N 11 
3RN C6 C2  SING N N 12 
3RN C6 H6  SING N N 13 
3RN C6 H6A SING N N 14 
3RN C4 H7  SING N N 15 
3RN C5 H8  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 
3RN SMILES           ACDLabs              12.01 "O=C1C(=CCC1)CO"                                   
3RN InChI            InChI                1.03  "InChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h2,7H,1,3-4H2" 
3RN InChIKey         InChI                1.03  DQTFESRTIZHRRO-UHFFFAOYSA-N                        
3RN SMILES_CANONICAL CACTVS               3.370 OCC1=CCCC1=O                                       
3RN SMILES           CACTVS               3.370 OCC1=CCCC1=O                                       
3RN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1CC(=O)C(=C1)CO"                                 
3RN SMILES           "OpenEye OEToolkits" 1.7.2 "C1CC(=O)C(=C1)CO"                                 
# 
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 
3RN "SYSTEMATIC NAME" ACDLabs              12.01 "2-(hydroxymethyl)cyclopent-2-en-1-one" 
3RN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-(hydroxymethyl)cyclopent-2-en-1-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 
3RN "Create component"   2011-05-02 RCSB 
3RN "Other modification" 2011-06-16 RCSB 
# 
