data_JMD
# 
_chem_comp.id                                    JMD 
_chem_comp.name                                  "4-(2-hydroxyethyl)benzonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        147.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JMD 
_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        5QF1 
_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 
JMD C10  C1 C 0 1 N N N 25.353 -25.559 -26.372 3.378  0.001  0.252  C10  JMD 1  
JMD O01  O1 O 0 1 N N N 18.859 -22.712 -23.987 -4.400 0.001  0.418  O01  JMD 2  
JMD C02  C2 C 0 1 N N N 19.866 -23.481 -24.224 -2.990 0.002  0.650  C02  JMD 3  
JMD C03  C3 C 0 1 N N N 21.218 -22.823 -23.862 -2.253 -0.002 -0.691 C03  JMD 4  
JMD C04  C4 C 0 1 Y N N 22.395 -23.587 -24.535 -0.765 -0.002 -0.447 C04  JMD 5  
JMD C05  C5 C 0 1 Y N N 22.703 -23.343 -25.791 -0.087 1.199  -0.333 C05  JMD 6  
JMD C06  C6 C 0 1 Y N N 23.622 -23.931 -26.412 1.273  1.207  -0.104 C06  JMD 7  
JMD C07  C7 C 0 1 Y N N 24.385 -24.942 -25.736 1.965  0.000  0.014  C07  JMD 8  
JMD C08  C8 C 0 1 Y N N 24.069 -25.201 -24.444 1.274  -1.208 -0.102 C08  JMD 9  
JMD C09  C9 C 0 1 Y N N 23.099 -24.535 -23.885 -0.086 -1.201 -0.331 C09  JMD 10 
JMD N11  N1 N 0 1 N N N 26.161 -26.052 -26.939 4.498  0.002  0.440  N11  JMD 11 
JMD H011 H1 H 0 0 N N N 18.055 -23.159 -24.225 -4.931 0.004  1.226  H011 JMD 12 
JMD H021 H2 H 0 0 N N N 19.753 -24.401 -23.632 -2.714 0.894  1.213  H021 JMD 13 
JMD H022 H3 H 0 0 N N N 19.873 -23.732 -25.295 -2.714 -0.886 1.218  H022 JMD 14 
JMD H032 H4 H 0 0 N N N 21.350 -22.845 -22.770 -2.528 -0.894 -1.254 H032 JMD 15 
JMD H031 H5 H 0 0 N N N 21.217 -21.780 -24.211 -2.528 0.886  -1.260 H031 JMD 16 
JMD H051 H6 H 0 0 N N N 22.132 -22.593 -26.318 -0.623 2.132  -0.425 H051 JMD 17 
JMD H061 H7 H 0 0 N N N 23.836 -23.680 -27.440 1.802  2.145  -0.016 H061 JMD 18 
JMD H081 H8 H 0 0 N N N 24.613 -25.949 -23.886 1.804  -2.145 -0.012 H081 JMD 19 
JMD H091 H9 H 0 0 N N N 22.848 -24.752 -22.857 -0.622 -2.135 -0.417 H091 JMD 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 
JMD N11 C10  TRIP N N 1  
JMD C06 C05  DOUB Y N 2  
JMD C06 C07  SING Y N 3  
JMD C10 C07  SING N N 4  
JMD C05 C04  SING Y N 5  
JMD C07 C08  DOUB Y N 6  
JMD C04 C09  DOUB Y N 7  
JMD C04 C03  SING N N 8  
JMD C08 C09  SING Y N 9  
JMD C02 O01  SING N N 10 
JMD C02 C03  SING N N 11 
JMD O01 H011 SING N N 12 
JMD C02 H021 SING N N 13 
JMD C02 H022 SING N N 14 
JMD C03 H032 SING N N 15 
JMD C03 H031 SING N N 16 
JMD C05 H051 SING N N 17 
JMD C06 H061 SING N N 18 
JMD C08 H081 SING N N 19 
JMD C09 H091 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 
JMD SMILES           ACDLabs              12.01 "C(c1ccc(CCO)cc1)#N"                                        
JMD InChI            InChI                1.03  "InChI=1S/C9H9NO/c10-7-9-3-1-8(2-4-9)5-6-11/h1-4,11H,5-6H2" 
JMD InChIKey         InChI                1.03  RBSJBNYPTGMZIH-UHFFFAOYSA-N                                 
JMD SMILES_CANONICAL CACTVS               3.385 "OCCc1ccc(cc1)C#N"                                          
JMD SMILES           CACTVS               3.385 "OCCc1ccc(cc1)C#N"                                          
JMD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCO)C#N"                                          
JMD SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CCO)C#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 
JMD "SYSTEMATIC NAME" ACDLabs              12.01 "4-(2-hydroxyethyl)benzonitrile"        
JMD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-hydroxyethyl)benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JMD "Create component" 2018-09-11 RCSB 
JMD "Initial release"  2018-10-10 RCSB 
#