data_GZA
# 
_chem_comp.id                                    GZA 
_chem_comp.name                                  "2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-28 
_chem_comp.pdbx_modified_date                    2016-04-08 
_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                        319.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GZA 
_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        5FUN 
_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 
GZA C01  C01  C 0 1 N N N 85.464 58.709 10.411 -3.849 -1.071 -1.202 C01  GZA 1  
GZA C02  C02  C 0 1 Y N N 85.506 57.206 10.889 -4.679 -0.170 -0.324 C02  GZA 2  
GZA C03  C03  C 0 1 Y N N 84.609 56.759 11.880 -4.982 1.112  -0.741 C03  GZA 3  
GZA C04  C04  C 0 1 Y N N 84.643 55.420 12.311 -5.744 1.939  0.064  C04  GZA 4  
GZA C05  C05  C 0 1 Y N N 85.564 54.535 11.761 -6.204 1.482  1.285  C05  GZA 5  
GZA C06  C06  C 0 1 Y N N 86.463 54.978 10.772 -5.902 0.198  1.701  C06  GZA 6  
GZA C07  C07  C 0 1 Y N N 86.429 56.325 10.338 -5.143 -0.629 0.894  C07  GZA 7  
GZA N08  N08  N 0 1 Y N N 86.656 59.391 10.869 -2.431 -0.895 -0.879 N08  GZA 8  
GZA C09  C09  C 0 1 Y N N 86.790 60.046 12.053 -1.563 -1.878 -0.525 C09  GZA 9  
GZA C10  C10  C 0 1 Y N N 88.083 60.569 12.105 -0.354 -1.300 -0.312 C10  GZA 10 
GZA C11  C11  C 0 1 Y N N 88.724 60.191 10.910 -0.488 0.076  -0.542 C11  GZA 11 
GZA N12  N12  N 0 1 Y N N 87.827 59.483 10.185 -1.728 0.317  -0.885 N12  GZA 12 
GZA O13  O13  O 0 1 N N N 88.668 61.315 13.168 0.787  -1.944 0.060  O13  GZA 13 
GZA C14  C14  C 0 1 N N N 88.148 62.609 13.306 1.930  -1.227 0.112  C14  GZA 14 
GZA N15  N15  N 0 1 N N N 88.820 63.517 14.185 3.094  -1.885 0.377  N15  GZA 15 
GZA C16  C16  C 0 1 N N N 88.339 64.814 14.360 4.267  -1.209 0.440  C16  GZA 16 
GZA C17  C17  C 0 1 Y N N 87.103 65.258 13.617 4.223  0.241  0.211  C17  GZA 17 
GZA C18  C18  C 0 1 Y N N 86.598 66.584 13.784 5.359  1.047  0.249  C18  GZA 18 
GZA C19  C19  C 0 1 Y N N 85.468 66.944 13.085 5.212  2.401  0.022  C19  GZA 19 
GZA N20  N20  N 0 1 Y N N 84.837 66.077 12.260 4.029  2.933  -0.227 N20  GZA 20 
GZA C21  C21  C 0 1 Y N N 85.304 64.832 12.100 2.924  2.221  -0.275 C21  GZA 21 
GZA C22  C22  C 0 1 Y N N 86.463 64.392 12.781 2.971  0.840  -0.057 C22  GZA 22 
GZA N23  N23  N 0 1 N N N 86.969 63.034 12.600 1.865  0.062  -0.099 N23  GZA 23 
GZA O24  O24  O 0 1 N N N 88.915 65.583 15.108 5.315  -1.781 0.676  O24  GZA 24 
GZA H01  H01  H 0 1 N N N 85.420 58.744 9.312  -4.134 -2.109 -1.031 H01  GZA 25 
GZA H01A H01A H 0 0 N N N 84.575 59.203 10.829 -4.017 -0.816 -2.248 H01A GZA 26 
GZA H03  H03  H 0 1 N N N 83.894 57.445 12.309 -4.623 1.470  -1.694 H03  GZA 27 
GZA H04  H04  H 0 1 N N N 83.954 55.079 13.069 -5.980 2.941  -0.261 H04  GZA 28 
GZA H05  H05  H 0 1 N N N 85.590 53.507 12.093 -6.799 2.127  1.914  H05  GZA 29 
GZA H06  H06  H 0 1 N N N 87.178 54.291 10.345 -6.261 -0.159 2.655  H06  GZA 30 
GZA H07  H07  H 0 1 N N N 87.119 56.667 9.581  -4.911 -1.633 1.217  H07  GZA 31 
GZA H09  H09  H 0 1 N N N 86.032 60.144 12.816 -1.793 -2.929 -0.431 H09  GZA 32 
GZA H11  H11  H 0 1 N N N 89.740 60.422 10.625 0.298  0.811  -0.454 H11  GZA 33 
GZA HN15 HN15 H 0 0 N N N 89.639 63.220 14.676 3.083  -2.844 0.522  HN15 GZA 34 
GZA H18  H18  H 0 1 N N N 87.090 67.286 14.441 6.331  0.623  0.452  H18  GZA 35 
GZA H19  H19  H 0 1 N N N 85.075 67.944 13.198 6.083  3.039  0.048  H19  GZA 36 
GZA H21  H21  H 0 1 N N N 84.787 64.152 11.439 1.980  2.703  -0.482 H21  GZA 37 
# 
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 
GZA C01 C02  SING N N 1  
GZA C01 N08  SING N N 2  
GZA C02 C03  DOUB Y N 3  
GZA C02 C07  SING Y N 4  
GZA C03 C04  SING Y N 5  
GZA C04 C05  DOUB Y N 6  
GZA C05 C06  SING Y N 7  
GZA C06 C07  DOUB Y N 8  
GZA N08 C09  SING Y N 9  
GZA N08 N12  SING Y N 10 
GZA C09 C10  DOUB Y N 11 
GZA C10 C11  SING Y N 12 
GZA C10 O13  SING N N 13 
GZA C11 N12  DOUB Y N 14 
GZA O13 C14  SING N N 15 
GZA C14 N15  SING N N 16 
GZA C14 N23  DOUB N N 17 
GZA N15 C16  SING N N 18 
GZA C16 C17  SING N N 19 
GZA C16 O24  DOUB N N 20 
GZA C17 C18  DOUB Y N 21 
GZA C17 C22  SING Y N 22 
GZA C18 C19  SING Y N 23 
GZA C19 N20  DOUB Y N 24 
GZA N20 C21  SING Y N 25 
GZA C21 C22  DOUB Y N 26 
GZA C22 N23  SING N N 27 
GZA C01 H01  SING N N 28 
GZA C01 H01A SING N N 29 
GZA C03 H03  SING N N 30 
GZA C04 H04  SING N N 31 
GZA C05 H05  SING N N 32 
GZA C06 H06  SING N N 33 
GZA C07 H07  SING N N 34 
GZA C09 H09  SING N N 35 
GZA C11 H11  SING N N 36 
GZA N15 HN15 SING N N 37 
GZA C18 H18  SING N N 38 
GZA C19 H19  SING N N 39 
GZA C21 H21  SING N N 40 
# 
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 
GZA SMILES           ACDLabs              12.01 "C(c1ccccc1)n2cc(cn2)OC=4NC(c3ccncc3N=4)=O"                                                                                  
GZA InChI            InChI                1.03  "InChI=1S/C17H13N5O2/c23-16-14-6-7-18-9-15(14)20-17(21-16)24-13-8-19-22(11-13)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,21,23)" 
GZA InChIKey         InChI                1.03  ZTYRLXUTLYBVHH-UHFFFAOYSA-N                                                                                                  
GZA SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=Nc2cnccc12)Oc3cnn(Cc4ccccc4)c3"                                                                                     
GZA SMILES           CACTVS               3.385 "O=C1NC(=Nc2cnccc12)Oc3cnn(Cc4ccccc4)c3"                                                                                     
GZA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2cc(cn2)OC3=Nc4cnccc4C(=O)N3"                                                                                   
GZA SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Cn2cc(cn2)OC3=Nc4cnccc4C(=O)N3"                                                                                   
# 
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 
GZA "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(1-benzyl-1H-pyrazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4(3H)-one"   
GZA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[1-(phenylmethyl)pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GZA "Create component" 2016-01-28 EBI  
GZA "Initial release"  2016-04-13 RCSB 
# 
