data_4H9
# 
_chem_comp.id                                    4H9 
_chem_comp.name                                  "(5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-19 
_chem_comp.pdbx_modified_date                    2016-03-11 
_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                        218.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4H9 
_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        4YQS 
_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 
4H9 C4  C1  C 0 1 Y N N -19.581 39.853 -11.136 2.639  1.489  -0.076 C4  4H9 1  
4H9 C5  C2  C 0 1 Y N N -20.250 40.368 -10.047 1.283  1.727  -0.045 C5  4H9 2  
4H9 C6  C3  C 0 1 Y N N -19.527 41.115 -9.146  0.390  0.654  0.038  C6  4H9 3  
4H9 C7  C4  C 0 1 Y N N -18.173 41.370 -9.321  0.878  -0.655 0.088  C7  4H9 4  
4H9 C8  C5  C 0 1 Y N N -17.502 40.846 -10.410 2.235  -0.883 0.057  C8  4H9 5  
4H9 N12 N1  N 0 1 Y N N -22.347 40.799 -8.188  -1.605 -1.499 0.051  N12 4H9 6  
4H9 C13 C6  C 0 1 Y N N -23.495 41.023 -7.543  -2.730 -2.157 -0.010 C13 4H9 7  
4H9 C15 C7  C 0 1 Y N N -22.146 42.332 -6.590  -3.285 -0.062 -0.052 C15 4H9 8  
4H9 C3  C8  C 0 1 Y N N -18.231 40.088 -11.317 3.120  0.186  -0.031 C3  4H9 9  
4H9 C9  C9  C 0 1 N N N -20.147 41.743 -7.969  -1.063 0.903  0.072  C9  4H9 10 
4H9 C1  C10 C 0 1 N N N -16.340 39.959 -12.653 4.883  -1.407 -0.012 C1  4H9 11 
4H9 N14 N2  N 0 1 Y N N -23.407 41.950 -6.552  -3.746 -1.293 -0.073 N14 4H9 12 
4H9 N11 N3  N 0 1 Y N N -21.492 41.641 -7.581  -1.925 -0.131 0.026  N11 4H9 13 
4H9 N16 N4  N 0 1 N N N -21.495 43.238 -5.820  -4.040 1.092  -0.102 N16 4H9 14 
4H9 O10 O1  O 0 1 N N N -19.391 42.490 -7.352  -1.483 2.042  0.141  O10 4H9 15 
4H9 O2  O2  O 0 1 N N N -17.686 39.511 -12.461 4.457  -0.044 -0.062 O2  4H9 16 
4H9 H3  H1  H 0 1 N N N -20.119 39.257 -11.858 3.330  2.317  -0.140 H3  4H9 17 
4H9 H1  H2  H 0 1 N N N -21.306 40.191 -9.906  0.910  2.739  -0.084 H1  4H9 18 
4H9 H2  H3  H 0 1 N N N -17.643 41.979 -8.604  0.191  -1.486 0.152  H2  4H9 19 
4H9 H4  H4  H 0 1 N N N -16.446 41.020 -10.551 2.613  -1.894 0.096  H4  4H9 20 
4H9 H5  H5  H 0 1 N N N -24.414 40.512 -7.788  -2.825 -3.233 -0.011 H5  4H9 21 
4H9 H6  H6  H 0 1 N N N -15.924 39.495 -13.559 4.529  -1.865 0.911  H6  4H9 22 
4H9 H7  H7  H 0 1 N N N -16.330 41.053 -12.764 4.473  -1.947 -0.866 H7  4H9 23 
4H9 H8  H8  H 0 1 N N N -15.731 39.673 -11.783 5.971  -1.449 -0.044 H8  4H9 24 
4H9 H10 H9  H 0 1 N N N -22.130 43.627 -5.153  -5.007 1.037  -0.157 H10 4H9 25 
4H9 H9  H10 H 0 1 N N N -20.742 42.788 -5.340  -3.604 1.958  -0.081 H9  4H9 26 
# 
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 
4H9 C1  O2  SING N N 1  
4H9 O2  C3  SING N N 2  
4H9 C3  C4  DOUB Y N 3  
4H9 C3  C8  SING Y N 4  
4H9 C4  C5  SING Y N 5  
4H9 C8  C7  DOUB Y N 6  
4H9 C5  C6  DOUB Y N 7  
4H9 C7  C6  SING Y N 8  
4H9 C6  C9  SING N N 9  
4H9 N12 N11 SING Y N 10 
4H9 N12 C13 DOUB Y N 11 
4H9 C9  N11 SING N N 12 
4H9 C9  O10 DOUB N N 13 
4H9 N11 C15 SING Y N 14 
4H9 C13 N14 SING Y N 15 
4H9 C15 N14 DOUB Y N 16 
4H9 C15 N16 SING N N 17 
4H9 C4  H3  SING N N 18 
4H9 C5  H1  SING N N 19 
4H9 C7  H2  SING N N 20 
4H9 C8  H4  SING N N 21 
4H9 C13 H5  SING N N 22 
4H9 C1  H6  SING N N 23 
4H9 C1  H7  SING N N 24 
4H9 C1  H8  SING N N 25 
4H9 N16 H10 SING N N 26 
4H9 N16 H9  SING N N 27 
# 
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 
4H9 SMILES           ACDLabs              12.01 "c2cc(C(n1ncnc1N)=O)ccc2OC"                                                                
4H9 InChI            InChI                1.03  "InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-10(11)12-6-13-14/h2-6H,1H3,(H2,11,12,13)" 
4H9 InChIKey         InChI                1.03  MDFWUVGMSOBSKJ-UHFFFAOYSA-N                                                                
4H9 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)C(=O)n2ncnc2N"                                                                
4H9 SMILES           CACTVS               3.385 "COc1ccc(cc1)C(=O)n2ncnc2N"                                                                
4H9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C(=O)n2c(ncn2)N"                                                              
4H9 SMILES           "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C(=O)n2c(ncn2)N"                                                              
# 
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 
4H9 "SYSTEMATIC NAME" ACDLabs              12.01 "(5-amino-1H-1,2,4-triazol-1-yl)(4-methoxyphenyl)methanone" 
4H9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(5-azanyl-1,2,4-triazol-1-yl)-(4-methoxyphenyl)methanone"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4H9 "Create component" 2015-03-19 RCSB 
4H9 "Initial release"  2016-03-16 RCSB 
# 
