data_2LP
# 
_chem_comp.id                                    2LP 
_chem_comp.name                                  2-ALLYLPHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-27 
_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                        134.175 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2LP 
_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        1OV5 
_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 
2LP C1   C1   C 0 1 Y N N 27.207 6.618 3.394  -0.372 -0.377 -0.005 C1   2LP 1  
2LP C2   C2   C 0 1 Y N N 27.574 7.283 4.555  0.905  -0.109 0.463  C2   2LP 2  
2LP C3   C3   C 0 1 Y N N 26.336 5.530 3.426  -1.457 -0.254 0.840  C3   2LP 3  
2LP C4   C4   C 0 1 N N N 27.825 7.086 2.101  -0.575 -0.815 -1.432 C4   2LP 4  
2LP C5   C5   C 0 1 Y N N 27.056 6.853 5.781  1.088  0.292  1.779  C5   2LP 5  
2LP O6   O6   O 0 1 N N N 28.419 8.375 4.360  1.975  -0.236 -0.364 O6   2LP 6  
2LP C7   C7   C 0 1 Y N N 25.833 5.096 4.650  -1.272 0.147  2.150  C7   2LP 7  
2LP C8   C8   C 0 1 Y N N 26.171 5.773 5.824  -0.000 0.420  2.619  C8   2LP 8  
2LP C13  C13  C 0 1 N N N 27.267 8.429 1.719  -0.796 0.394  -2.303 C13  2LP 9  
2LP C14  C14  C 0 1 N N N 27.515 8.921 0.501  0.024  0.648  -3.292 C14  2LP 10 
2LP HC3  HC3  H 0 1 N N N 26.048 5.018 2.493  -2.452 -0.467 0.477  HC3  2LP 11 
2LP HC41 1HC4 H 0 0 N N N 27.704 6.336 1.285  0.308  -1.353 -1.776 HC41 2LP 12 
2LP HC42 2HC4 H 0 0 N N N 28.939 7.095 2.150  -1.445 -1.469 -1.492 HC42 2LP 13 
2LP HC5  HC5  H 0 1 N N N 27.345 7.366 6.714  2.082  0.505  2.145  HC5  2LP 14 
2LP HO6  HO6  H 0 1 N N N 28.670 8.830 5.155  2.289  -1.146 -0.277 HO6  2LP 15 
2LP HC7  HC7  H 0 1 N N N 25.168 4.217 4.690  -2.122 0.247  2.809  HC7  2LP 16 
2LP HC8  HC8  H 0 1 N N N 25.738 5.454 6.787  0.142  0.734  3.642  HC8  2LP 17 
2LP H13  H13  H 0 1 N N N 26.650 9.081 2.360  -1.630 1.052  -2.111 H13  2LP 18 
2LP H141 1H14 H 0 0 N N N 27.106 9.906 0.221  -0.134 1.516  -3.916 H141 2LP 19 
2LP H142 2H14 H 0 0 N N N 28.133 8.269 -0.139 0.858  -0.009 -3.484 H142 2LP 20 
# 
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 
2LP C1  C2   DOUB Y N 1  
2LP C1  C3   SING Y N 2  
2LP C1  C4   SING N N 3  
2LP C2  C5   SING Y N 4  
2LP C2  O6   SING N N 5  
2LP C3  C7   DOUB Y N 6  
2LP C3  HC3  SING N N 7  
2LP C4  C13  SING N N 8  
2LP C4  HC41 SING N N 9  
2LP C4  HC42 SING N N 10 
2LP C5  C8   DOUB Y N 11 
2LP C5  HC5  SING N N 12 
2LP O6  HO6  SING N N 13 
2LP C7  C8   SING Y N 14 
2LP C7  HC7  SING N N 15 
2LP C8  HC8  SING N N 16 
2LP C13 C14  DOUB N N 17 
2LP C13 H13  SING N N 18 
2LP C14 H141 SING N N 19 
2LP C14 H142 SING N N 20 
# 
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 
2LP SMILES           ACDLabs              10.04 Oc1ccccc1C/C=C                                               
2LP SMILES_CANONICAL CACTVS               3.341 Oc1ccccc1CC=C                                                
2LP SMILES           CACTVS               3.341 Oc1ccccc1CC=C                                                
2LP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CCc1ccccc1O                                                
2LP SMILES           "OpenEye OEToolkits" 1.5.0 C=CCc1ccccc1O                                                
2LP InChI            InChI                1.03  "InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2" 
2LP InChIKey         InChI                1.03  QIRNGVVZBINFMX-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 
2LP "SYSTEMATIC NAME" ACDLabs              10.04 2-prop-2-en-1-ylphenol 
2LP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-prop-2-enylphenol    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2LP "Create component"  2003-03-27 RCSB 
2LP "Modify descriptor" 2011-06-04 RCSB 
# 
