data_51F
# 
_chem_comp.id                                    51F 
_chem_comp.name                                  "2-(2-methyl-1H-imidazol-1-yl)ethanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-09 
_chem_comp.pdbx_modified_date                    2016-03-18 
_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                        126.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     51F 
_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        5CGE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
51F OAB O1  O 0 1 N N N -6.539 -3.750 31.586 3.382  -0.094 0.121  OAB 51F 1  
51F CAE C1  C 0 1 N N N -6.547 -5.096 31.880 2.012  -0.162 0.522  CAE 51F 2  
51F CAF C2  C 0 1 N N N -6.089 -5.934 30.749 1.121  -0.250 -0.719 CAF 51F 3  
51F NAI N1  N 0 1 Y N N -4.675 -5.506 30.258 -0.283 -0.320 -0.308 NAI 51F 4  
51F CAD C3  C 0 1 Y N N -4.578 -4.685 29.235 -1.024 -1.458 -0.135 CAD 51F 5  
51F CAC C4  C 0 1 Y N N -3.175 -4.464 29.007 -2.256 -1.068 0.245  CAC 51F 6  
51F NAG N2  N 0 1 Y N N -2.593 -5.232 29.983 -2.267 0.272  0.302  NAG 51F 7  
51F CAH C5  C 0 1 Y N N -3.436 -5.944 30.843 -1.088 0.727  -0.023 CAH 51F 8  
51F CAA C6  C 0 1 N N N -3.221 -6.864 31.942 -0.691 2.180  -0.076 CAA 51F 9  
51F H1  H1  H 0 1 N N N -6.840 -3.259 32.341 4.005  -0.037 0.858  H1  51F 10 
51F H2  H2  H 0 1 N N N -7.573 -5.392 32.143 1.858  -1.045 1.142  H2  51F 11 
51F H3  H3  H 0 1 N N N -5.883 -5.272 32.739 1.755  0.731  1.091  H3  51F 12 
51F H4  H4  H 0 1 N N N -6.802 -5.833 29.917 1.274  0.633  -1.340 H4  51F 13 
51F H5  H5  H 0 1 N N N -6.052 -6.984 31.074 1.378  -1.143 -1.288 H5  51F 14 
51F H6  H6  H 0 1 N N N -5.396 -4.258 28.673 -0.685 -2.474 -0.275 H6  51F 15 
51F H7  H7  H 0 1 N N N -2.700 -3.849 28.257 -3.088 -1.720 0.465  H7  51F 16 
51F H8  H8  H 0 1 N N N -2.141 -7.003 32.098 -0.886 2.574  -1.073 H8  51F 17 
51F H9  H9  H 0 1 N N N -3.674 -6.454 32.857 -1.270 2.741  0.657  H9  51F 18 
51F H10 H10 H 0 1 N N N -3.685 -7.833 31.705 0.371  2.275  0.151  H10 51F 19 
# 
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 
51F CAC CAD DOUB Y N 1  
51F CAC NAG SING Y N 2  
51F CAD NAI SING Y N 3  
51F NAG CAH DOUB Y N 4  
51F NAI CAF SING N N 5  
51F NAI CAH SING Y N 6  
51F CAF CAE SING N N 7  
51F CAH CAA SING N N 8  
51F OAB CAE SING N N 9  
51F OAB H1  SING N N 10 
51F CAE H2  SING N N 11 
51F CAE H3  SING N N 12 
51F CAF H4  SING N N 13 
51F CAF H5  SING N N 14 
51F CAD H6  SING N N 15 
51F CAC H7  SING N N 16 
51F CAA H8  SING N N 17 
51F CAA H9  SING N N 18 
51F CAA H10 SING N N 19 
# 
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 
51F SMILES           ACDLabs              12.01 "OCCn1c(ncc1)C"                                            
51F InChI            InChI                1.03  "InChI=1S/C6H10N2O/c1-6-7-2-3-8(6)4-5-9/h2-3,9H,4-5H2,1H3" 
51F InChIKey         InChI                1.03  JJWKKSUCSNDHNJ-UHFFFAOYSA-N                                
51F SMILES_CANONICAL CACTVS               3.385 Cc1nccn1CCO                                                
51F SMILES           CACTVS               3.385 Cc1nccn1CCO                                                
51F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cc1nccn1CCO                                                
51F SMILES           "OpenEye OEToolkits" 1.9.2 Cc1nccn1CCO                                                
# 
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 
51F "SYSTEMATIC NAME" ACDLabs              12.01 "2-(2-methyl-1H-imidazol-1-yl)ethanol" 
51F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(2-methylimidazol-1-yl)ethanol"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
51F "Create component" 2015-07-09 EBI  
51F "Initial release"  2016-03-23 RCSB 
# 
