data_1DJ
# 
_chem_comp.id                                    1DJ 
_chem_comp.name                                  "(1R)-1-phenylprop-2-yn-1-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-11 
_chem_comp.pdbx_modified_date                    2013-03-22 
_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                        132.159 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1DJ 
_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        4I7N 
_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 
1DJ CAG CAG C 0 1 Y N N 3.986 7.968  0.251  -0.915 -0.961 0.855  CAG 1DJ 1  
1DJ CAE CAE C 0 1 Y N N 2.815 7.196  0.471  -2.251 -0.994 0.502  CAE 1DJ 2  
1DJ CAD CAD C 0 1 Y N N 1.807 7.636  1.305  -2.755 -0.063 -0.388 CAD 1DJ 3  
1DJ CAF CAF C 0 1 Y N N 2.003 8.843  1.982  -1.922 0.901  -0.925 CAF 1DJ 4  
1DJ CAH CAH C 0 1 Y N N 3.144 9.613  1.788  -0.586 0.934  -0.572 CAH 1DJ 5  
1DJ CAI CAI C 0 1 Y N N 4.156 9.190  0.901  -0.082 0.003  0.318  CAI 1DJ 6  
1DJ CAJ CAJ C 0 1 N N R 5.346 9.974  0.659  1.374  0.039  0.702  CAJ 1DJ 7  
1DJ OAB OAB O 0 1 N N N 5.660 10.731 1.851  1.790  1.396  0.868  OAB 1DJ 8  
1DJ CAC CAC C 0 1 N N N 5.165 10.902 -0.473 2.177  -0.594 -0.358 CAC 1DJ 9  
1DJ CAA CAA C 0 1 N N N 4.936 11.695 -1.394 2.817  -1.098 -1.202 CAA 1DJ 10 
1DJ H1  H1  H 0 1 N N N 4.749 7.607  -0.423 -0.523 -1.685 1.553  H1  1DJ 11 
1DJ H2  H2  H 0 1 N N N 2.711 6.243  -0.026 -2.902 -1.747 0.921  H2  1DJ 12 
1DJ H3  H3  H 0 1 N N N 0.898 7.067  1.430  -3.799 -0.090 -0.664 H3  1DJ 13 
1DJ H4  H4  H 0 1 N N N 1.248 9.186  2.674  -2.315 1.627  -1.620 H4  1DJ 14 
1DJ H5  H5  H 0 1 N N N 3.257 10.545 2.322  0.065  1.687  -0.991 H5  1DJ 15 
1DJ H6  H6  H 0 1 N N N 6.183 9.298  0.431  1.517  -0.502 1.638  H6  1DJ 16 
1DJ H7  H7  H 0 1 N N N 5.777 10.136 2.583  1.691  1.938  0.073  H7  1DJ 17 
1DJ H8  H8  H 0 1 N N N 4.740 12.375 -2.183 3.389  -1.550 -1.958 H8  1DJ 18 
# 
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 
1DJ CAA CAC TRIP N N 1  
1DJ CAC CAJ SING N N 2  
1DJ CAG CAE DOUB Y N 3  
1DJ CAG CAI SING Y N 4  
1DJ CAE CAD SING Y N 5  
1DJ CAJ CAI SING N N 6  
1DJ CAJ OAB SING N N 7  
1DJ CAI CAH DOUB Y N 8  
1DJ CAD CAF DOUB Y N 9  
1DJ CAH CAF SING Y N 10 
1DJ CAG H1  SING N N 11 
1DJ CAE H2  SING N N 12 
1DJ CAD H3  SING N N 13 
1DJ CAF H4  SING N N 14 
1DJ CAH H5  SING N N 15 
1DJ CAJ H6  SING N N 16 
1DJ OAB H7  SING N N 17 
1DJ CAA H8  SING N N 18 
# 
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 
1DJ SMILES           ACDLabs              12.01 "C(#C)C(O)c1ccccc1"                                             
1DJ InChI            InChI                1.03  "InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H/t9-/m1/s1" 
1DJ InChIKey         InChI                1.03  UIGLAZDLBZDVBL-SECBINFHSA-N                                     
1DJ SMILES_CANONICAL CACTVS               3.370 "O[C@H](C#C)c1ccccc1"                                           
1DJ SMILES           CACTVS               3.370 "O[CH](C#C)c1ccccc1"                                            
1DJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#C[C@H](c1ccccc1)O"                                           
1DJ SMILES           "OpenEye OEToolkits" 1.7.6 "C#CC(c1ccccc1)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 
1DJ "SYSTEMATIC NAME" ACDLabs              12.01 "(1R)-1-phenylprop-2-yn-1-ol" 
1DJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-1-phenylprop-2-yn-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1DJ "Create component" 2012-12-11 RCSB 
1DJ "Initial release"  2013-03-27 RCSB 
# 
