data_7HQ
# 
_chem_comp.id                                    7HQ 
_chem_comp.name                                  benzimidazol-1-ylmethanol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-01 
_chem_comp.pdbx_modified_date                    2016-12-09 
_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                        148.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7HQ 
_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        5H4I 
_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 
7HQ CAI C1 C 0 1 Y N N -5.715  4.954 -17.085 2.261  0.975  -0.001 CAI 7HQ 1  
7HQ CAK C2 C 0 1 Y N N -5.049  5.022 -18.302 2.982  -0.186 -0.000 CAK 7HQ 2  
7HQ CAJ C3 C 0 1 Y N N -5.743  4.679 -19.451 2.341  -1.417 0.001  CAJ 7HQ 3  
7HQ CAF C4 C 0 1 Y N N -7.063  4.282 -19.320 0.964  -1.488 0.000  CAF 7HQ 4  
7HQ CAD C5 C 0 1 Y N N -7.661  4.237 -18.131 0.215  -0.319 -0.001 CAD 7HQ 5  
7HQ CAE C6 C 0 1 Y N N -6.989  4.567 -17.027 0.865  0.927  -0.001 CAE 7HQ 6  
7HQ NAC N1 N 0 1 Y N N -7.812  4.428 -15.991 -0.104 1.878  0.002  NAC 7HQ 7  
7HQ CAG C7 C 0 1 Y N N -8.989  4.013 -16.447 -1.275 1.310  -0.001 CAG 7HQ 8  
7HQ NAB N2 N 0 1 Y N N -8.898  3.894 -17.767 -1.137 -0.043 -0.001 NAB 7HQ 9  
7HQ CAH C8 C 0 1 N N N -10.036 3.451 -18.609 -2.224 -1.026 0.000  CAH 7HQ 10 
7HQ OAA O1 O 0 1 N N N -9.615  3.031 -19.908 -3.481 -0.347 -0.000 OAA 7HQ 11 
7HQ H1  H1 H 0 1 N N N -5.195  5.218 -16.176 2.770  1.927  0.003  H1  7HQ 12 
7HQ H2  H2 H 0 1 N N N -4.016  5.334 -18.351 4.061  -0.146 -0.000 H2  7HQ 13 
7HQ H3  H3 H 0 1 N N N -5.268  4.720 -20.420 2.925  -2.326 0.001  H3  7HQ 14 
7HQ H4  H4 H 0 1 N N N -7.620  4.003 -20.202 0.470  -2.448 0.001  H4  7HQ 15 
7HQ H5  H5 H 0 1 N N N -9.865  3.808 -15.850 -2.218 1.836  0.001  H5  7HQ 16 
7HQ H6  H6 H 0 1 N N N -10.742 4.287 -18.719 -2.148 -1.652 -0.890 H6  7HQ 17 
7HQ H7  H7 H 0 1 N N N -10.539 2.609 -18.110 -2.148 -1.651 0.891  H7  7HQ 18 
7HQ H8  H8 H 0 1 N N N -10.371 2.756 -20.413 -4.247 -0.937 0.000  H8  7HQ 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 
7HQ OAA CAH SING N N 1  
7HQ CAJ CAF DOUB Y N 2  
7HQ CAJ CAK SING Y N 3  
7HQ CAF CAD SING Y N 4  
7HQ CAH NAB SING N N 5  
7HQ CAK CAI DOUB Y N 6  
7HQ CAD NAB SING Y N 7  
7HQ CAD CAE DOUB Y N 8  
7HQ NAB CAG SING Y N 9  
7HQ CAI CAE SING Y N 10 
7HQ CAE NAC SING Y N 11 
7HQ CAG NAC DOUB Y N 12 
7HQ CAI H1  SING N N 13 
7HQ CAK H2  SING N N 14 
7HQ CAJ H3  SING N N 15 
7HQ CAF H4  SING N N 16 
7HQ CAG H5  SING N N 17 
7HQ CAH H6  SING N N 18 
7HQ CAH H7  SING N N 19 
7HQ OAA H8  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 
7HQ InChI            InChI                1.03  "InChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2" 
7HQ InChIKey         InChI                1.03  IWCRZZKSGBFRSJ-UHFFFAOYSA-N                                   
7HQ SMILES_CANONICAL CACTVS               3.385 OCn1cnc2ccccc12                                               
7HQ SMILES           CACTVS               3.385 OCn1cnc2ccccc12                                               
7HQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ncn2CO"                                           
7HQ SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ncn2CO"                                           
# 
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 
7HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 benzimidazol-1-ylmethanol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7HQ "Create component" 2016-11-01 RCSB 
7HQ "Initial release"  2016-12-14 RCSB 
# 
