data_EV7
# 
_chem_comp.id                                    EV7 
_chem_comp.name                                  "2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-02 
_chem_comp.pdbx_modified_date                    2018-03-29 
_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                        330.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EV7 
_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        6CB5 
_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 
EV7 C13 C1  C 0 1 Y N N 104.600 15.596 6.637 -0.357 -0.521 -0.233 C13 EV7 1  
EV7 C17 C2  C 0 1 Y N N 106.958 15.351 4.547 2.423  0.609  -1.604 C17 EV7 2  
EV7 C20 C3  C 0 1 Y N N 108.882 13.461 2.052 5.486  -1.305 -0.884 C20 EV7 3  
EV7 C21 C4  C 0 1 Y N N 109.966 12.591 1.970 6.165  -1.760 0.204  C21 EV7 4  
EV7 C22 C5  C 0 1 Y N N 110.611 12.232 3.151 5.698  -1.517 1.495  C22 EV7 5  
EV7 C24 C6  C 0 1 Y N N 109.095 13.631 4.458 3.822  -0.329 0.604  C24 EV7 6  
EV7 C02 C7  C 0 1 N N N 106.982 13.012 8.032 -1.596 3.007  0.205  C02 EV7 7  
EV7 C04 C8  C 0 1 Y N N 105.697 13.676 7.544 -1.581 1.540  0.065  C04 EV7 8  
EV7 C05 C9  C 0 1 Y N N 104.494 13.016 7.656 -2.777 0.820  0.100  C05 EV7 9  
EV7 C06 C10 C 0 1 Y N N 103.330 13.654 7.266 -2.754 -0.562 -0.032 C06 EV7 10 
EV7 C07 C11 C 0 1 Y N N 102.131 12.991 7.358 -4.024 -1.331 0.005  C07 EV7 11 
EV7 C08 C12 C 0 1 Y N N 101.960 11.620 7.330 -4.149 -2.685 -0.106 C08 EV7 12 
EV7 C11 C13 C 0 1 Y N N 100.877 13.548 7.409 -5.316 -0.797 0.166  C11 EV7 13 
EV7 C12 C14 C 0 1 Y N N 103.382 14.940 6.749 -1.539 -1.229 -0.198 C12 EV7 14 
EV7 C14 C15 C 0 1 Y N N 105.764 14.972 7.047 -0.366 0.861  -0.103 C14 EV7 15 
EV7 C16 C16 C 0 1 Y N N 107.563 15.024 5.735 1.952  0.855  -0.311 C16 EV7 16 
EV7 C18 C17 C 0 1 Y N N 107.394 14.848 3.340 3.570  -0.092 -1.809 C18 EV7 17 
EV7 C19 C18 C 0 1 Y N N 108.460 13.978 3.301 4.297  -0.578 -0.709 C19 EV7 18 
EV7 C23 C19 C 0 1 Y N N 110.190 12.746 4.371 4.550  -0.816 1.704  C23 EV7 19 
EV7 C25 C20 C 0 1 Y N N 108.647 14.146 5.702 2.637  0.402  0.782  C25 EV7 20 
EV7 N09 N1  N 0 1 Y N N 100.665 11.372 7.383 -5.462 -2.981 -0.024 N09 EV7 21 
EV7 N10 N2  N 0 1 Y N N 99.989  12.559 7.424 -6.170 -1.786 0.146  N10 EV7 22 
EV7 O01 O1  O 0 1 N N N 107.716 13.697 8.795 -2.765 3.657  0.367  O01 EV7 23 
EV7 O03 O2  O 0 1 N N N 107.297 11.836 7.740 -0.554 3.631  0.174  O03 EV7 24 
EV7 O15 O3  O 0 1 N N N 107.024 15.591 6.910 0.800  1.554  -0.138 O15 EV7 25 
EV7 H1  H1  H 0 1 N N N 104.639 16.595 6.229 0.580  -1.044 -0.358 H1  EV7 26 
EV7 H2  H2  H 0 1 N N N 106.113 16.024 4.558 1.865  0.977  -2.453 H2  EV7 27 
EV7 H3  H3  H 0 1 N N N 108.357 13.745 1.152 5.861  -1.501 -1.878 H3  EV7 28 
EV7 H4  H4  H 0 1 N N N 110.297 12.205 1.017 7.079  -2.319 0.066  H4  EV7 29 
EV7 H5  H5  H 0 1 N N N 111.446 11.548 3.118 6.256  -1.889 2.341  H5  EV7 30 
EV7 H6  H6  H 0 1 N N N 104.459 12.009 8.045 -3.716 1.337  0.230  H6  EV7 31 
EV7 H7  H7  H 0 1 N N N 102.747 10.882 7.275 -3.343 -3.392 -0.237 H7  EV7 32 
EV7 H8  H8  H 0 1 N N N 100.652 14.604 7.433 -5.560 0.249  0.286  H8  EV7 33 
EV7 H9  H9  H 0 1 N N N 102.474 15.431 6.433 -1.525 -2.304 -0.300 H9  EV7 34 
EV7 H10 H10 H 0 1 N N N 106.899 15.137 2.425 3.922  -0.275 -2.814 H10 EV7 35 
EV7 H11 H11 H 0 1 N N N 110.712 12.462 5.272 4.201  -0.635 2.709  H11 EV7 36 
EV7 H12 H12 H 0 1 N N N 109.142 13.860 6.618 2.264  0.599  1.776  H12 EV7 37 
EV7 H13 H13 H 0 1 N N N 100.247 10.464 7.392 -5.849 -3.870 -0.071 H13 EV7 38 
EV7 H14 H14 H 0 1 N N N 108.467 13.179 9.062 -2.725 4.619  0.454  H14 EV7 39 
# 
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 
EV7 C21 C20 DOUB Y N 1  
EV7 C21 C22 SING Y N 2  
EV7 C20 C19 SING Y N 3  
EV7 C22 C23 DOUB Y N 4  
EV7 C19 C18 DOUB Y N 5  
EV7 C19 C24 SING Y N 6  
EV7 C18 C17 SING Y N 7  
EV7 C23 C24 SING Y N 8  
EV7 C24 C25 DOUB Y N 9  
EV7 C17 C16 DOUB Y N 10 
EV7 C25 C16 SING Y N 11 
EV7 C16 O15 SING N N 12 
EV7 C13 C12 DOUB Y N 13 
EV7 C13 C14 SING Y N 14 
EV7 C12 C06 SING Y N 15 
EV7 O15 C14 SING N N 16 
EV7 C14 C04 DOUB Y N 17 
EV7 C06 C07 SING N N 18 
EV7 C06 C05 DOUB Y N 19 
EV7 C08 C07 DOUB Y N 20 
EV7 C08 N09 SING Y N 21 
EV7 C07 C11 SING Y N 22 
EV7 N09 N10 SING Y N 23 
EV7 C11 N10 DOUB Y N 24 
EV7 C04 C05 SING Y N 25 
EV7 C04 C02 SING N N 26 
EV7 O03 C02 DOUB N N 27 
EV7 C02 O01 SING N N 28 
EV7 C13 H1  SING N N 29 
EV7 C17 H2  SING N N 30 
EV7 C20 H3  SING N N 31 
EV7 C21 H4  SING N N 32 
EV7 C22 H5  SING N N 33 
EV7 C05 H6  SING N N 34 
EV7 C08 H7  SING N N 35 
EV7 C11 H8  SING N N 36 
EV7 C12 H9  SING N N 37 
EV7 C18 H10 SING N N 38 
EV7 C23 H11 SING N N 39 
EV7 C25 H12 SING N N 40 
EV7 N09 H13 SING N N 41 
EV7 O01 H14 SING N N 42 
# 
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 
EV7 SMILES           ACDLabs              12.01 "c1cc(cc(C(O)=O)c1Oc2ccc3ccccc3c2)c4cnnc4"                                                                                     
EV7 InChI            InChI                1.03  "InChI=1S/C20H14N2O3/c23-20(24)18-10-15(16-11-21-22-12-16)6-8-19(18)25-17-7-5-13-3-1-2-4-14(13)9-17/h1-12H,(H,21,22)(H,23,24)" 
EV7 InChIKey         InChI                1.03  CKJXZYIEHQOLFR-UHFFFAOYSA-N                                                                                                    
EV7 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(ccc1Oc2ccc3ccccc3c2)c4c[nH]nc4"                                                                                    
EV7 SMILES           CACTVS               3.385 "OC(=O)c1cc(ccc1Oc2ccc3ccccc3c2)c4c[nH]nc4"                                                                                    
EV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)Oc3ccc(cc3C(=O)O)c4c[nH]nc4"                                                                                  
EV7 SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2cc(ccc2c1)Oc3ccc(cc3C(=O)O)c4c[nH]nc4"                                                                                  
# 
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 
EV7 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic acid" 
EV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-naphthalen-2-yloxy-5-(1~{H}-pyrazol-4-yl)benzoic 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 
EV7 "Create component" 2018-02-02 RCSB 
EV7 "Initial release"  2018-04-04 RCSB 
# 
