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 #