data_BVG
# 
_chem_comp.id                                    BVG 
_chem_comp.name                                  1H-IMIDAZOL-2-YLMETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        98.103 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BVG 
_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        2EUU 
_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 
BVG O7  O7  O 0 1 N N N -6.669  71.112 13.589 2.413  0.478  -0.001 O7  BVG 1  
BVG C6  C6  C 0 1 N N N -7.434  70.204 14.338 1.595  -0.695 0.001  C6  BVG 2  
BVG C4  C4  C 0 1 Y N N -8.283  70.933 15.349 0.143  -0.294 0.001  C4  BVG 3  
BVG N5  N5  N 0 1 Y N N -8.568  70.449 16.583 -0.872 -1.115 -0.003 N5  BVG 4  
BVG N3  N3  N 0 1 Y N N -8.831  72.152 15.218 -0.325 0.973  0.000  N3  BVG 5  
BVG C2  C2  C 0 1 Y N N -9.507  72.416 16.361 -1.692 0.900  0.000  C2  BVG 6  
BVG C1  C1  C 0 1 Y N N -9.352  71.359 17.215 -2.012 -0.408 0.001  C1  BVG 7  
BVG HO7 HO7 H 0 1 N N N -6.496  71.887 14.111 3.332  0.178  -0.001 HO7 BVG 8  
BVG H61 1H6 H 0 1 N N N -6.755  69.522 14.870 1.809  -1.288 -0.888 H61 BVG 9  
BVG H62 2H6 H 0 1 N N N -8.089  69.639 13.659 1.810  -1.285 0.892  H62 BVG 10 
BVG HN3 HN3 H 0 1 N N N -8.754  72.754 14.423 0.209  1.783  -0.001 HN3 BVG 11 
BVG H2  H2  H 0 1 N N N -10.074 73.312 16.565 -2.380 1.732  -0.001 H2  BVG 12 
BVG H1  H1  H 0 1 N N N -9.774  71.266 18.205 -3.012 -0.816 0.002  H1  BVG 13 
# 
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 
BVG O7 C6  SING N N 1  
BVG O7 HO7 SING N N 2  
BVG C6 C4  SING N N 3  
BVG C6 H61 SING N N 4  
BVG C6 H62 SING N N 5  
BVG C4 N5  DOUB Y N 6  
BVG C4 N3  SING Y N 7  
BVG N5 C1  SING Y N 8  
BVG N3 C2  SING Y N 9  
BVG N3 HN3 SING N N 10 
BVG C2 C1  DOUB Y N 11 
BVG C2 H2  SING N N 12 
BVG C1 H1  SING N N 13 
# 
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 
BVG SMILES           ACDLabs              10.04 OCc1nccn1                                                  
BVG InChI            InChI                1.02b InChI=1/C4H6N2O/c7-3-4-5-1-2-6-4/h1-2,7H,3H2,(H,5,6)/f/h5H 
BVG InChIKey         InChI                1.02b ZOMATQMEHRJKLO-JSWHHWTPCC                                  
BVG SMILES_CANONICAL CACTVS               3.341 OCc1[nH]ccn1                                               
BVG SMILES           CACTVS               3.341 OCc1[nH]ccn1                                               
BVG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnc([nH]1)CO                                             
BVG SMILES           "OpenEye OEToolkits" 1.5.0 c1cnc([nH]1)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 
BVG "SYSTEMATIC NAME" ACDLabs              10.04 1H-imidazol-2-ylmethanol 
BVG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1H-imidazol-2-ylmethanol 
# 
