data_9ZV
# 
_chem_comp.id                                    9ZV 
_chem_comp.name                                  "3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-30 
_chem_comp.pdbx_modified_date                    2017-07-28 
_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                        360.366 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9ZV 
_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        5WBN 
_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 
9ZV C13 C1  C 0 1 N N N -2.924 1.100 9.717  2.823  0.991  -1.375 C13 9ZV 1  
9ZV N2  N1  N 0 1 N N N -1.240 1.997 8.293  0.491  0.642  -0.738 N2  9ZV 2  
9ZV C17 C2  C 0 1 Y N N -3.341 3.560 13.225 5.826  0.773  1.655  C17 9ZV 3  
9ZV C11 C3  C 0 1 N N N -3.515 2.714 7.786  1.820  -1.339 -0.895 C11 9ZV 4  
9ZV C9  C4  C 0 1 Y N N 0.680  4.861 4.055  -3.899 -2.460 0.690  C9  9ZV 5  
9ZV C8  C5  C 0 1 Y N N -0.155 5.495 3.156  -3.795 -3.829 0.792  C8  9ZV 6  
9ZV N1  N2  N 0 1 N N N -3.089 3.410 6.717  0.772  -2.095 -0.553 N1  9ZV 7  
9ZV O1  O1  O 0 1 N N N 4.477  3.979 7.076  -2.626 4.415  -0.287 O1  9ZV 8  
9ZV O2  O2  O 0 1 N N N -4.720 2.687 8.110  2.903  -1.855 -1.127 O2  9ZV 9  
9ZV C1  C6  C 0 1 N N N 2.934  2.216 7.653  -3.410 2.230  0.120  C1  9ZV 10 
9ZV C2  C7  C 0 1 N N N 1.429  2.105 7.929  -1.967 1.848  -0.217 C2  9ZV 11 
9ZV C3  C8  C 0 1 N N N 0.545  2.904 7.027  -1.807 0.353  -0.118 C3  9ZV 12 
9ZV C4  C9  C 0 1 Y N N 0.148  4.179 5.149  -2.780 -1.706 0.329  C4  9ZV 13 
9ZV C5  C10 C 0 1 Y N N -1.247 4.133 5.315  -1.556 -2.365 0.074  C5  9ZV 14 
9ZV C6  C11 C 0 1 Y N N -2.082 4.746 4.374  -1.472 -3.751 0.184  C6  9ZV 15 
9ZV C7  C12 C 0 1 Y N N -1.528 5.431 3.303  -2.590 -4.472 0.541  C7  9ZV 16 
9ZV C10 C13 C 0 1 N N N -1.768 3.422 6.474  -0.399 -1.542 -0.303 C10 9ZV 17 
9ZV C12 C14 C 0 1 N N N -2.507 1.954 8.556  1.658  0.116  -0.990 C12 9ZV 18 
9ZV C14 C15 C 0 1 Y N N -3.065 1.962 10.952 3.883  0.914  -0.306 C14 9ZV 19 
9ZV C19 C16 C 0 1 Y N N -4.313 2.149 11.549 3.866  1.806  0.749  C19 9ZV 20 
9ZV C18 C17 C 0 1 Y N N -4.444 2.943 12.684 4.838  1.736  1.730  C18 9ZV 21 
9ZV C16 C18 C 0 1 Y N N -2.099 3.381 12.649 5.847  -0.116 0.596  C16 9ZV 22 
9ZV C15 C19 C 0 1 Y N N -1.960 2.590 11.516 4.875  -0.045 -0.384 C15 9ZV 23 
9ZV N3  N3  N 0 1 N N N -0.819 2.812 7.287  -0.581 -0.188 -0.383 N3  9ZV 24 
9ZV C   C20 C 0 1 N N N 3.548  3.583 7.798  -3.570 3.725  0.021  C   9ZV 25 
9ZV O   O3  O 0 1 N N N 3.021  4.327 8.743  -4.760 4.291  0.275  O   9ZV 26 
9ZV N   N4  N 0 1 N N N 1.045  3.563 6.039  -2.840 -0.357 0.216  N   9ZV 27 
9ZV H1  H1  H 0 1 N N N -3.888 0.621 9.492  3.238  0.648  -2.323 H1  9ZV 28 
9ZV H2  H2  H 0 1 N N N -2.163 0.326 9.895  2.485  2.022  -1.478 H2  9ZV 29 
9ZV H3  H3  H 0 1 N N N -3.446 4.184 14.100 6.586  0.718  2.421  H3  9ZV 30 
9ZV H4  H4  H 0 1 N N N 1.750  4.894 3.910  -4.842 -1.972 0.888  H4  9ZV 31 
9ZV H5  H5  H 0 1 N N N 0.269  6.046 2.330  -4.662 -4.410 1.072  H5  9ZV 32 
9ZV H7  H7  H 0 1 N N N 3.109  1.879 6.621  -4.087 1.745  -0.583 H7  9ZV 33 
9ZV H8  H8  H 0 1 N N N 3.452  1.542 8.351  -3.645 1.906  1.134  H8  9ZV 34 
9ZV H9  H9  H 0 1 N N N 1.249  2.439 8.961  -1.732 2.172  -1.230 H9  9ZV 35 
9ZV H10 H10 H 0 1 N N N 1.144  1.047 7.831  -1.289 2.333  0.486  H10 9ZV 36 
9ZV H11 H11 H 0 1 N N N -3.155 4.686 4.482  -0.538 -4.257 -0.011 H11 9ZV 37 
9ZV H12 H12 H 0 1 N N N -2.170 5.915 2.582  -2.529 -5.547 0.627  H12 9ZV 38 
9ZV H13 H13 H 0 1 N N N -5.185 1.673 11.126 3.093  2.559  0.808  H13 9ZV 39 
9ZV H14 H14 H 0 1 N N N -5.414 3.075 13.141 4.824  2.433  2.555  H14 9ZV 40 
9ZV H15 H15 H 0 1 N N N -1.232 3.858 13.081 6.622  -0.865 0.535  H15 9ZV 41 
9ZV H16 H16 H 0 1 N N N -0.985 2.462 11.069 4.888  -0.743 -1.209 H16 9ZV 42 
9ZV H17 H17 H 0 1 N N N 3.459  5.170 8.765  -4.814 5.254  0.198  H17 9ZV 43 
# 
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 
9ZV C8  C7  DOUB Y N 1  
9ZV C8  C9  SING Y N 2  
9ZV C7  C6  SING Y N 3  
9ZV C9  C4  DOUB Y N 4  
9ZV C6  C5  DOUB Y N 5  
9ZV C4  C5  SING Y N 6  
9ZV C4  N   SING N N 7  
9ZV C5  C10 SING N N 8  
9ZV N   C3  DOUB N N 9  
9ZV C10 N1  DOUB N N 10 
9ZV C10 N3  SING N N 11 
9ZV N1  C11 SING N N 12 
9ZV C3  N3  SING N N 13 
9ZV C3  C2  SING N N 14 
9ZV O1  C   DOUB N N 15 
9ZV N3  N2  SING N N 16 
9ZV C1  C   SING N N 17 
9ZV C1  C2  SING N N 18 
9ZV C11 O2  DOUB N N 19 
9ZV C11 C12 SING N N 20 
9ZV C   O   SING N N 21 
9ZV N2  C12 DOUB N N 22 
9ZV C12 C13 SING N N 23 
9ZV C13 C14 SING N N 24 
9ZV C14 C15 DOUB Y N 25 
9ZV C14 C19 SING Y N 26 
9ZV C15 C16 SING Y N 27 
9ZV C19 C18 DOUB Y N 28 
9ZV C16 C17 DOUB Y N 29 
9ZV C18 C17 SING Y N 30 
9ZV C13 H1  SING N N 31 
9ZV C13 H2  SING N N 32 
9ZV C17 H3  SING N N 33 
9ZV C9  H4  SING N N 34 
9ZV C8  H5  SING N N 35 
9ZV C1  H7  SING N N 36 
9ZV C1  H8  SING N N 37 
9ZV C2  H9  SING N N 38 
9ZV C2  H10 SING N N 39 
9ZV C6  H11 SING N N 40 
9ZV C7  H12 SING N N 41 
9ZV C19 H13 SING N N 42 
9ZV C18 H14 SING N N 43 
9ZV C16 H15 SING N N 44 
9ZV C15 H16 SING N N 45 
9ZV O   H17 SING N N 46 
# 
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 
9ZV SMILES           ACDLabs              12.01 "C(c1ccccc1)C3=NN4C(CCC(=O)O)=Nc2ccccc2C4=NC3=O"                                                                                   
9ZV InChI            InChI                1.03  "InChI=1S/C20H16N4O3/c25-18(26)11-10-17-21-15-9-5-4-8-14(15)19-22-20(27)16(23-24(17)19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,25,26)" 
9ZV InChIKey         InChI                1.03  RRZGYLKTEQRDCA-UHFFFAOYSA-N                                                                                                        
9ZV SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4ccccc4"                                                                                   
9ZV SMILES           CACTVS               3.385 "OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4ccccc4"                                                                                   
9ZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2=NN3C(=Nc4ccccc4C3=NC2=O)CCC(=O)O"                                                                                   
9ZV SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2=NN3C(=Nc4ccccc4C3=NC2=O)CCC(=O)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 
9ZV "SYSTEMATIC NAME" ACDLabs              12.01 "3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid"                
9ZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-oxidanylidene-3-(phenylmethyl)-[1,2,4]triazino[2,3-c]quinazolin-6-yl]propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9ZV "Create component" 2017-06-30 RCSB 
9ZV "Initial release"  2017-08-02 RCSB 
# 
