data_SDV
# 
_chem_comp.id                                    SDV 
_chem_comp.name                                  "N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-18 
_chem_comp.pdbx_modified_date                    2018-03-23 
_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                        376.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SDV 
_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        5FRL 
_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 
SDV C    C    C 0 1 Y N N 43.166 118.658 -0.793 6.724  0.836  -1.076 C    SDV 1  
SDV F    F    F 0 1 N N N 36.159 109.170 -3.391 -4.301 2.424  1.029  F    SDV 2  
SDV O    O    O 0 1 Y N N 40.765 115.914 -1.226 3.807  -1.061 -1.388 O    SDV 3  
SDV C1   C1   C 0 1 Y N N 44.109 119.032 -1.836 7.006  1.711  -0.079 C1   SDV 4  
SDV N    N    N 0 1 Y N N 41.485 116.844 -0.376 4.891  -0.740 -1.823 N    SDV 5  
SDV N1   N1   N 0 1 N N N 39.873 114.330 -3.152 1.291  -1.452 0.117  N1   SDV 6  
SDV O1   O1   O 0 1 N N N 41.415 115.121 -4.577 2.082  0.043  1.558  O1   SDV 7  
SDV C2   C2   C 0 1 Y N N 44.030 118.602 -3.249 6.115  1.950  0.971  C2   SDV 8  
SDV N2   N2   N 0 1 Y N N 37.544 110.902 -1.861 -2.846 0.346  -0.085 N2   SDV 9  
SDV C3   C3   C 0 1 Y N N 43.017 117.564 -3.666 4.916  1.315  1.048  C3   SDV 10 
SDV N3   N3   N 0 1 Y N N 38.740 110.678 -1.229 -1.859 1.343  -0.082 N3   SDV 11 
SDV C4   C4   C 0 1 Y N N 42.227 117.073 -2.519 4.557  0.398  0.052  C4   SDV 12 
SDV C5   C5   C 0 1 Y N N 42.275 117.569 -1.162 5.492  0.144  -1.066 C5   SDV 13 
SDV C6   C6   C 0 1 Y N N 41.275 116.044 -2.468 3.480  -0.433 -0.244 C6   SDV 14 
SDV C7   C7   C 0 1 N N N 40.794 115.120 -3.496 2.244  -0.595 0.535  C7   SDV 15 
SDV C8   C8   C 0 1 N N R 39.554 113.080 -3.860 0.060  -1.614 0.894  C8   SDV 16 
SDV C9   C9   C 0 1 N N N 38.527 113.407 -4.949 -0.546 -2.996 0.620  C9   SDV 17 
SDV C10  C10  C 0 1 N N N 37.099 113.547 -4.467 -1.951 -3.067 1.223  C10  SDV 18 
SDV C11  C11  C 0 1 N N N 36.565 112.325 -3.770 -2.900 -2.171 0.418  C11  SDV 19 
SDV C12  C12  C 0 1 Y N N 37.598 111.759 -2.854 -2.260 -0.813 0.269  C12  SDV 20 
SDV C13  C13  C 0 1 Y N N 38.949 112.117 -2.949 -0.943 -0.565 0.482  C13  SDV 21 
SDV C14  C14  C 0 1 Y N N 39.648 111.438 -1.918 -0.718 0.792  0.256  C14  SDV 22 
SDV C15  C15  C 0 1 Y N N 36.433 110.282 -1.388 -4.202 0.525  -0.395 C15  SDV 23 
SDV C16  C16  C 0 1 Y N N 35.974 110.483 -0.110 -4.837 -0.347 -1.268 C16  SDV 24 
SDV C17  C17  C 0 1 Y N N 34.813 109.817 0.385  -6.173 -0.167 -1.571 C17  SDV 25 
SDV C18  C18  C 0 1 Y N N 34.121 108.945 -0.432 -6.878 0.881  -1.008 C18  SDV 26 
SDV C19  C19  C 0 1 Y N N 34.550 108.740 -1.693 -6.249 1.753  -0.139 C19  SDV 27 
SDV C20  C20  C 0 1 Y N N 35.672 109.377 -2.168 -4.914 1.575  0.175  C20  SDV 28 
SDV H1   H1   H 0 1 N N N 39.326 114.568 -2.349 1.421  -1.961 -0.698 H1   SDV 29 
SDV H    H    H 0 1 N N N 43.131 119.146 0.170  7.433  0.673  -1.875 H    SDV 30 
SDV HA   HA   H 0 1 N N N 44.931 119.674 -1.556 7.949  2.238  -0.097 HA   SDV 31 
SDV H2   H2   H 0 1 N N N 44.697 119.031 -3.982 6.387  2.657  1.741  H2   SDV 32 
SDV H3   H3   H 0 1 N N N 42.886 117.221 -4.682 4.245  1.517  1.870  H3   SDV 33 
SDV H8   H8   H 0 1 N N N 40.459 112.660 -4.322 0.280  -1.513 1.957  H8   SDV 34 
SDV H91C H91C H 0 0 N N N 38.822 114.356 -5.421 -0.604 -3.160 -0.456 H91C SDV 35 
SDV H92C H92C H 0 0 N N N 38.556 112.601 -5.697 0.082  -3.764 1.071  H92C SDV 36 
SDV H101 H101 H 0 0 N N N 37.052 114.393 -3.766 -2.309 -4.096 1.191  H101 SDV 37 
SDV H102 H102 H 0 0 N N N 36.459 113.756 -5.337 -1.920 -2.726 2.258  H102 SDV 38 
SDV H111 H111 H 0 0 N N N 35.674 112.600 -3.186 -3.070 -2.606 -0.566 H111 SDV 39 
SDV H112 H112 H 0 0 N N N 36.292 111.569 -4.521 -3.849 -2.073 0.946  H112 SDV 40 
SDV H14  H14  H 0 1 N N N 40.706 111.508 -1.713 0.229  1.301  0.347  H14  SDV 41 
SDV H16  H16  H 0 1 N N N 36.506 111.164 0.538  -4.288 -1.165 -1.709 H16  SDV 42 
SDV H19  H19  H 0 1 N N N 34.006 108.067 -2.339 -6.802 2.570  0.300  H19  SDV 43 
SDV H17  H17  H 0 1 N N N 34.477 109.994 1.396  -6.667 -0.846 -2.250 H17  SDV 44 
SDV H18  H18  H 0 1 N N N 33.245 108.432 -0.064 -7.922 1.018  -1.249 H18  SDV 45 
# 
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 
SDV O1  C7   DOUB N N 1  
SDV C7  C6   SING N N 2  
SDV C7  N1   SING N N 3  
SDV C6  O    SING Y N 4  
SDV C6  C4   DOUB Y N 5  
SDV O   N    SING Y N 6  
SDV N   C5   DOUB Y N 7  
SDV C5  C    SING Y N 8  
SDV C5  C4   SING Y N 9  
SDV C   C1   DOUB Y N 10 
SDV C1  C2   SING Y N 11 
SDV C2  C3   DOUB Y N 12 
SDV C3  C4   SING Y N 13 
SDV N1  C8   SING N N 14 
SDV C8  C9   SING N N 15 
SDV C8  C13  SING N N 16 
SDV C9  C10  SING N N 17 
SDV C10 C11  SING N N 18 
SDV C11 C12  SING N N 19 
SDV C13 C12  DOUB Y N 20 
SDV C13 C14  SING Y N 21 
SDV C12 N2   SING Y N 22 
SDV C14 N3   DOUB Y N 23 
SDV N3  N2   SING Y N 24 
SDV N2  C15  SING N N 25 
SDV C15 C20  SING Y N 26 
SDV C15 C16  DOUB Y N 27 
SDV C20 F    SING N N 28 
SDV C20 C19  DOUB Y N 29 
SDV C16 C17  SING Y N 30 
SDV C17 C18  DOUB Y N 31 
SDV C18 C19  SING Y N 32 
SDV N1  H1   SING N N 33 
SDV C   H    SING N N 34 
SDV C1  HA   SING N N 35 
SDV C2  H2   SING N N 36 
SDV C3  H3   SING N N 37 
SDV C8  H8   SING N N 38 
SDV C9  H91C SING N N 39 
SDV C9  H92C SING N N 40 
SDV C10 H101 SING N N 41 
SDV C10 H102 SING N N 42 
SDV C11 H111 SING N N 43 
SDV C11 H112 SING N N 44 
SDV C14 H14  SING N N 45 
SDV C16 H16  SING N N 46 
SDV C19 H19  SING N N 47 
SDV C17 H17  SING N N 48 
SDV C18 H18  SING N N 49 
# 
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 
SDV InChI            InChI                1.03  "InChI=1S/C21H17FN4O2/c22-15-7-2-4-10-19(15)26-18-11-5-9-16(14(18)12-23-26)24-21(27)20-13-6-1-3-8-17(13)25-28-20/h1-4,6-8,10,12,16H,5,9,11H2,(H,24,27)/t16-/m1/s1" 
SDV InChIKey         InChI                1.03  KVYFUACEMBMTLM-MRXNPFEDSA-N                                                                                                                                        
SDV SMILES_CANONICAL CACTVS               3.385 "Fc1ccccc1n2ncc3[C@@H](CCCc23)NC(=O)c4onc5ccccc45"                                                                                                                 
SDV SMILES           CACTVS               3.385 "Fc1ccccc1n2ncc3[CH](CCCc23)NC(=O)c4onc5ccccc45"                                                                                                                   
SDV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(on2)C(=O)N[C@@H]3CCCc4c3cnn4c5ccccc5F"                                                                                                               
SDV SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(on2)C(=O)NC3CCCc4c3cnn4c5ccccc5F"                                                                                                                    
# 
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 
SDV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SDV "Create component"   2015-12-18 EBI  
SDV "Other modification" 2016-06-04 EBI  
SDV "Initial release"    2018-03-28 RCSB 
# 
