data_5HQ
# 
_chem_comp.id                                    5HQ 
_chem_comp.name                                  "1-[6-(furan-2-yl)pyridin-3-yl]methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 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                     2015-09-25 
_chem_comp.pdbx_modified_date                    2016-09-23 
_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                        174.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5HQ 
_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        5DQ4 
_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 
5HQ C4  C1  C 0 1 Y N N -3.763 0.202  10.744 -0.366 0.001  -0.098 C4  5HQ 1  
5HQ C5  C2  C 0 1 Y N N -4.925 -0.658 10.914 -1.838 0.035  0.009  C5  5HQ 2  
5HQ C6  C3  C 0 1 Y N N -5.082 -1.996 10.795 -2.610 1.154  0.044  C6  5HQ 3  
5HQ N1  N1  N 0 1 Y N N -3.914 1.513  10.993 0.317  1.139  -0.164 N1  5HQ 4  
5HQ C7  C4  C 0 1 Y N N -6.453 -2.266 11.079 -3.947 0.722  0.150  C7  5HQ 5  
5HQ C8  C5  C 0 1 Y N N -7.032 -1.099 11.347 -3.925 -0.626 0.173  C8  5HQ 6  
5HQ C9  C6  C 0 1 Y N N -2.830 2.294  10.872 1.631  1.151  -0.260 C9  5HQ 7  
5HQ N   N2  N 0 1 N N N -0.452 3.515  9.161  4.443  0.030  0.939  N   5HQ 8  
5HQ C   C7  C 0 1 N N N -0.422 2.777  10.397 3.854  0.001  -0.407 C   5HQ 9  
5HQ C1  C8  C 0 1 Y N N -1.577 1.838  10.505 2.351  -0.029 -0.296 C1  5HQ 10 
5HQ C3  C9  C 0 1 Y N N -2.548 -0.355 10.367 0.299  -1.227 -0.124 C3  5HQ 11 
5HQ C2  C10 C 0 1 Y N N -1.459 0.484  10.250 1.678  -1.241 -0.230 C2  5HQ 12 
5HQ O   O1  O 0 1 Y N N -6.120 -0.079 11.254 -2.651 -1.037 0.083  O   5HQ 13 
5HQ H1  H1  H 0 1 N N N -4.320 -2.717 10.536 -2.266 2.177  0.000  H1  5HQ 14 
5HQ H2  H2  H 0 1 N N N -6.931 -3.235 11.077 -4.823 1.351  0.202  H2  5HQ 15 
5HQ H3  H3  H 0 1 N N N -8.074 -0.972 11.602 -4.790 -1.268 0.249  H3  5HQ 16 
5HQ H4  H4  H 0 1 N N N -2.943 3.349  11.075 2.153  2.095  -0.311 H4  5HQ 17 
5HQ H5  H5  H 0 1 N N N 0.334  4.133  9.122  5.451  0.050  0.892  H5  5HQ 18 
5HQ H6  H6  H 0 1 N N N -0.414 2.878  8.391  4.090  0.811  1.472  H6  5HQ 19 
5HQ H8  H8  H 0 1 N N N 0.513  2.200  10.445 4.160  0.891  -0.956 H8  5HQ 20 
5HQ H9  H9  H 0 1 N N N -0.459 3.486  11.237 4.197  -0.888 -0.935 H9  5HQ 21 
5HQ H10 H10 H 0 1 N N N -2.458 -1.413 10.171 -0.256 -2.151 -0.066 H10 5HQ 22 
5HQ H11 H11 H 0 1 N N N -0.502 0.078  9.956  2.220  -2.175 -0.253 H11 5HQ 23 
# 
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 
5HQ N  C   SING N N 1  
5HQ C2 C3  DOUB Y N 2  
5HQ C2 C1  SING Y N 3  
5HQ C3 C4  SING Y N 4  
5HQ C  C1  SING N N 5  
5HQ C1 C9  DOUB Y N 6  
5HQ C4 C5  SING N N 7  
5HQ C4 N1  DOUB Y N 8  
5HQ C6 C5  DOUB Y N 9  
5HQ C6 C7  SING Y N 10 
5HQ C9 N1  SING Y N 11 
5HQ C5 O   SING Y N 12 
5HQ C7 C8  DOUB Y N 13 
5HQ O  C8  SING Y N 14 
5HQ C6 H1  SING N N 15 
5HQ C7 H2  SING N N 16 
5HQ C8 H3  SING N N 17 
5HQ C9 H4  SING N N 18 
5HQ N  H5  SING N N 19 
5HQ N  H6  SING N N 20 
5HQ C  H8  SING N N 21 
5HQ C  H9  SING N N 22 
5HQ C3 H10 SING N N 23 
5HQ C2 H11 SING N N 24 
# 
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 
5HQ SMILES           ACDLabs              12.01 "c2(c1occc1)ncc(CN)cc2"                                                 
5HQ InChI            InChI                1.03  "InChI=1S/C10H10N2O/c11-6-8-3-4-9(12-7-8)10-2-1-5-13-10/h1-5,7H,6,11H2" 
5HQ InChIKey         InChI                1.03  WEPDEUMTQHBFOQ-UHFFFAOYSA-N                                             
5HQ SMILES_CANONICAL CACTVS               3.385 "NCc1ccc(nc1)c2occc2"                                                   
5HQ SMILES           CACTVS               3.385 "NCc1ccc(nc1)c2occc2"                                                   
5HQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(oc1)c2ccc(cn2)CN"                                                 
5HQ SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(oc1)c2ccc(cn2)CN"                                                 
# 
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 
5HQ "SYSTEMATIC NAME" ACDLabs              12.01 "1-[6-(furan-2-yl)pyridin-3-yl]methanamine" 
5HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[6-(furan-2-yl)pyridin-3-yl]methanamine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5HQ "Create component" 2015-09-25 EBI  
5HQ "Initial release"  2016-09-28 RCSB 
# 
