data_W3S
#

_chem_comp.id                                   W3S
_chem_comp.name                                 "[1,2,4]triazolo[4,3-a]pyridin-3-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H6 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-24
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       134.139
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    W3S
_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       5RS2
_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
W3S  N1  N1  N  0  1  Y  N  N  -7.423  14.946   0.739  -1.807   1.037   0.000  N1  W3S   1  
W3S  N3  N2  N  0  1  Y  N  N  -5.216  15.190   0.899  -0.173  -0.370  -0.000  N3  W3S   2  
W3S  C4  C1  C  0  1  Y  N  N  -2.935  15.429   0.370   2.015  -1.247   0.001  C4  W3S   3  
W3S  C5  C2  C  0  1  Y  N  N  -3.906  15.364   1.300   0.680  -1.438  -0.000  C5  W3S   4  
W3S  N   N3  N  0  1  N  N  N  -6.490  15.158   2.920  -2.452  -1.289  -0.000  N   W3S   5  
W3S  C   C3  C  0  1  Y  N  N  -6.413  15.076   1.579  -1.530  -0.247  -0.000  C   W3S   6  
W3S  C1  C4  C  0  1  Y  N  N  -5.579  15.106  -0.442   0.321   0.918  -0.000  C1  W3S   7  
W3S  N2  N4  N  0  1  Y  N  N  -6.897  14.978  -0.558  -0.721   1.728   0.000  N2  W3S   8  
W3S  C3  C5  C  0  1  Y  N  N  -3.261  15.323  -1.004   2.548   0.056  -0.000  C3  W3S   9  
W3S  C2  C6  C  0  1  Y  N  N  -4.559  15.168  -1.408   1.714   1.129  -0.000  C2  W3S  10  
W3S  H1  H1  H  0  1  N  N  N  -1.907  15.562   0.672   2.679  -2.098   0.001  H1  W3S  11  
W3S  H2  H2  H  0  1  N  N  N  -3.663  15.447   2.349   0.283  -2.442  -0.000  H2  W3S  12  
W3S  H3  H3  H  0  1  N  N  N  -7.448  15.105   3.203  -3.403  -1.095   0.000  H3  W3S  13  
W3S  H4  H4  H  0  1  N  N  N  -5.979  14.402   3.330  -2.145  -2.208   0.000  H4  W3S  14  
W3S  H5  H5  H  0  1  N  N  N  -2.474  15.365  -1.743   3.618   0.202   0.001  H5  W3S  15  
W3S  H6  H6  H  0  1  N  N  N  -4.798  15.094  -2.459   2.115   2.132  -0.001  H6  W3S  16  
#   #
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
W3S  C2  C3  DOUB  Y  N   1  
W3S  C2  C1  SING  Y  N   2  
W3S  C3  C4  SING  Y  N   3  
W3S  N2  C1  DOUB  Y  N   4  
W3S  N2  N1  SING  Y  N   5  
W3S  C1  N3  SING  Y  N   6  
W3S  C4  C5  DOUB  Y  N   7  
W3S  N1  C   DOUB  Y  N   8  
W3S  N3  C5  SING  Y  N   9  
W3S  N3  C   SING  Y  N  10  
W3S  C   N   SING  N  N  11  
W3S  C4  H1  SING  N  N  12  
W3S  C5  H2  SING  N  N  13  
W3S  N   H3  SING  N  N  14  
W3S  N   H4  SING  N  N  15  
W3S  C3  H5  SING  N  N  16  
W3S  C2  H6  SING  N  N  17  
#   #
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
W3S  SMILES            ACDLabs               12.01  "n2c(n1ccccc1n2)N"  
W3S  InChI             InChI                 1.03   "InChI=1S/C6H6N4/c7-6-9-8-5-3-1-2-4-10(5)6/h1-4H,(H2,7,9)"  
W3S  InChIKey          InChI                 1.03   NCZQAIFOXJOCFI-UHFFFAOYSA-N  
W3S  SMILES_CANONICAL  CACTVS                3.385  Nc1nnc2ccccn12  
W3S  SMILES            CACTVS                3.385  Nc1nnc2ccccn12  
W3S  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccn2c(c1)nnc2N"  
W3S  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccn2c(c1)nnc2N"  
#   #
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
W3S  "SYSTEMATIC NAME"  ACDLabs               12.01  "[1,2,4]triazolo[4,3-a]pyridin-3-amine"  
W3S  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[1,2,4]triazolo[4,3-a]pyridin-3-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
W3S  "Create component"  2020-09-24  RCSB  
W3S  "Initial release"   2021-01-13  RCSB  
##
