data_4HL
# 
_chem_comp.id                                    4HL 
_chem_comp.name                                  4-(HYDRAZINOMETHYL)PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 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                     2006-11-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        138.167 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4HL 
_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        ? 
_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 
4HL C1     C1     C 0 1 N N N 3.847 -1.131 26.114 1.931  -1.013 -1.603 C1     4HL 1  
4HL NX1    NX1    N 0 1 N N N 2.688 -0.724 26.953 2.592  0.162  -2.112 NX1    4HL 2  
4HL NX2    NX2    N 0 1 N N N 1.494 -1.336 26.555 2.573  0.121  -3.544 NX2    4HL 3  
4HL "C4'"  "C4'"  C 0 1 Y N N 3.094 -0.323 23.793 0.807  -0.463 0.561  "C4'"  4HL 4  
4HL "C5'"  "C5'"  C 0 1 Y N N 3.306 0.422  22.605 0.764  -0.484 1.955  "C5'"  4HL 5  
4HL "C6'"  "C6'"  C 0 1 Y N N 4.503 1.169  22.442 1.800  -1.079 2.676  "C6'"  4HL 6  
4HL "C1'"  "C1'"  C 0 1 Y N N 5.491 1.177  23.462 2.878  -1.652 2.002  "C1'"  4HL 7  
4HL "C2'"  "C2'"  C 0 1 Y N N 5.284 0.432  24.654 2.921  -1.631 0.608  "C2'"  4HL 8  
4HL "C3'"  "C3'"  C 0 1 Y N N 4.081 -0.324 24.828 1.885  -1.036 -0.112 "C3'"  4HL 9  
4HL "OH'"  "OH'"  O 0 1 N N N 4.698 1.885  21.295 1.759  -1.098 4.036  "OH'"  4HL 10 
4HL H11    1H1    H 0 1 N N N 4.750 -1.024 26.733 2.466  -1.889 -1.996 H11    4HL 11 
4HL H12    2H1    H 0 1 N N N 3.625 -2.156 25.782 0.922  -1.036 -2.038 H12    4HL 12 
4HL HNX1   HNX1   H 0 0 N N N 2.876 -0.984 27.900 2.101  1.007  -1.805 HNX1   4HL 13 
4HL HX21   1HX2   H 0 0 N N N 0.911 -1.482 27.354 1.614  0.236  -3.871 HX21   4HL 14 
4HL HX22   2HX2   H 0 0 N N N 1.020 -0.747 25.900 3.090  0.918  -3.912 HX22   4HL 15 
4HL "H4'"  "H4'"  H 0 1 N N N 2.184 -0.892 23.917 -0.005 0.002  0.008  "H4'"  4HL 16 
4HL "H5'"  "H5'"  H 0 1 N N N 2.558 0.421  21.826 -0.079 -0.036 2.474  "H5'"  4HL 17 
4HL "H1'"  "H1'"  H 0 1 N N N 6.398 1.748  23.332 3.689  -2.116 2.558  "H1'"  4HL 18 
4HL "H2'"  "H2'"  H 0 1 N N N 6.035 0.436  25.430 3.766  -2.080 0.092  "H2'"  4HL 19 
4HL "HOH'" "HOH'" H 0 0 N N N 4.743 2.811  21.503 1.063  -0.504 4.360  "HOH'" 4HL 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 
4HL C1    NX1    SING N N 1  
4HL C1    "C3'"  SING N N 2  
4HL C1    H11    SING N N 3  
4HL C1    H12    SING N N 4  
4HL NX1   NX2    SING N N 5  
4HL NX1   HNX1   SING N N 6  
4HL NX2   HX21   SING N N 7  
4HL NX2   HX22   SING N N 8  
4HL "C4'" "C5'"  DOUB Y N 9  
4HL "C4'" "C3'"  SING Y N 10 
4HL "C4'" "H4'"  SING N N 11 
4HL "C5'" "C6'"  SING Y N 12 
4HL "C5'" "H5'"  SING N N 13 
4HL "C6'" "C1'"  DOUB Y N 14 
4HL "C6'" "OH'"  SING N N 15 
4HL "C1'" "C2'"  SING Y N 16 
4HL "C1'" "H1'"  SING N N 17 
4HL "C2'" "C3'"  DOUB Y N 18 
4HL "C2'" "H2'"  SING N N 19 
4HL "OH'" "HOH'" 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 
4HL SMILES           ACDLabs              10.04 Oc1ccc(cc1)CNN                                            
4HL InChI            InChI                1.02b InChI=1/C7H10N2O/c8-9-5-6-1-3-7(10)4-2-6/h1-4,9-10H,5,8H2 
4HL InChIKey         InChI                1.02b DFKKJQABUJCNLE-UHFFFAOYAM                                 
4HL SMILES_CANONICAL CACTVS               3.341 NNCc1ccc(O)cc1                                            
4HL SMILES           CACTVS               3.341 NNCc1ccc(O)cc1                                            
4HL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CNN)O                                            
4HL SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CNN)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 
4HL "SYSTEMATIC NAME" ACDLabs              10.04 4-(hydrazinomethyl)phenol  
4HL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(hydrazinylmethyl)phenol 
# 
