data_6EP # _chem_comp.id 6EP _chem_comp.name "2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-23 _chem_comp.pdbx_modified_date 2016-07-22 _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 343.764 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6EP _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 5IW0 _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 6EP C10 C1 C 0 1 Y N N -23.912 21.614 1.367 -0.567 3.389 -0.062 C10 6EP 1 6EP C13 C2 C 0 1 N N N -24.882 23.230 3.546 1.749 1.784 -0.020 C13 6EP 2 6EP C15 C3 C 0 1 Y N N -26.017 22.992 5.762 2.435 -0.614 -0.231 C15 6EP 3 6EP C17 C4 C 0 1 Y N N -27.098 24.838 6.807 4.709 -1.294 0.087 C17 6EP 4 6EP C20 C5 C 0 1 Y N N -26.021 25.148 4.671 4.108 1.014 0.305 C20 6EP 5 6EP C21 C6 C 0 1 N N N -25.664 26.065 3.535 4.497 2.444 0.577 C21 6EP 6 6EP C24 C7 C 0 1 Y N N -23.328 17.344 6.076 -3.316 -2.200 -0.565 C24 6EP 7 6EP O01 O1 O 0 1 N N N -24.123 20.156 8.102 -6.208 -0.771 1.031 O01 6EP 8 6EP C02 C8 C 0 1 N N N -23.413 19.172 7.764 -5.498 -1.613 0.519 C02 6EP 9 6EP O03 O2 O 0 1 N N N -22.670 18.531 8.546 -5.936 -2.881 0.398 O03 6EP 10 6EP C04 C9 C 0 1 Y N N -23.432 18.707 6.346 -4.150 -1.245 0.028 C04 6EP 11 6EP C05 C10 C 0 1 Y N N -23.522 19.584 5.245 -3.677 0.064 0.145 C05 6EP 12 6EP C06 C11 C 0 1 Y N N -23.534 19.042 3.939 -2.407 0.364 -0.330 C06 6EP 13 6EP N07 N1 N 0 1 Y N N -23.611 19.926 2.778 -1.919 1.670 -0.221 N07 6EP 14 6EP N08 N2 N 0 1 Y N N -23.125 19.470 1.591 -2.691 2.837 -0.156 N08 6EP 15 6EP C09 C12 C 0 1 Y N N -23.319 20.509 0.722 -1.884 3.861 -0.058 C09 6EP 16 6EP C11 C13 C 0 1 Y N N -24.087 21.233 2.651 -0.609 2.035 -0.167 C11 6EP 17 6EP O12 O3 O 0 1 N N N -24.599 21.858 3.723 0.459 1.199 -0.210 O12 6EP 18 6EP C14 C14 C 0 1 Y N N -25.658 23.812 4.676 2.793 0.698 0.019 C14 6EP 19 6EP C16 C15 C 0 1 Y N N -26.740 23.505 6.831 3.392 -1.610 -0.194 C16 6EP 20 6EP CL1 CL1 CL 0 0 N N N -28.000 25.527 8.132 5.912 -2.545 0.132 CL1 6EP 21 6EP C19 C16 C 0 1 Y N N -26.748 25.644 5.756 5.068 0.020 0.331 C19 6EP 22 6EP N22 N3 N 0 1 Y N N -23.435 17.717 3.669 -1.653 -0.571 -0.884 N22 6EP 23 6EP C23 C17 C 0 1 Y N N -23.339 16.910 4.746 -2.064 -1.818 -1.005 C23 6EP 24 6EP H1 H1 H 0 1 N N N -24.172 22.565 0.927 0.325 3.994 0.001 H1 6EP 25 6EP H2 H2 H 0 1 N N N -23.931 23.776 3.455 1.963 2.465 -0.844 H2 6EP 26 6EP H3 H3 H 0 1 N N N -25.464 23.352 2.621 1.763 2.336 0.920 H3 6EP 27 6EP H4 H4 H 0 1 N N N -25.727 21.952 5.764 1.407 -0.860 -0.450 H4 6EP 28 6EP H5 H5 H 0 1 N N N -26.464 26.043 2.780 4.479 2.628 1.651 H5 6EP 29 6EP H6 H6 H 0 1 N N N -25.547 27.091 3.915 5.501 2.627 0.194 H6 6EP 30 6EP H7 H7 H 0 1 N N N -24.720 25.733 3.079 3.792 3.113 0.082 H7 6EP 31 6EP H8 H8 H 0 1 N N N -23.240 16.632 6.883 -3.645 -3.222 -0.673 H8 6EP 32 6EP H9 H9 H 0 1 N N N -22.731 18.904 9.418 -6.822 -3.073 0.733 H9 6EP 33 6EP H10 H10 H 0 1 N N N -23.581 20.652 5.397 -4.290 0.831 0.596 H10 6EP 34 6EP H11 H11 H 0 1 N N N -23.052 20.486 -0.324 -2.183 4.897 0.013 H11 6EP 35 6EP H12 H12 H 0 1 N N N -27.016 22.875 7.663 3.111 -2.635 -0.385 H12 6EP 36 6EP H13 H13 H 0 1 N N N -27.040 26.684 5.766 6.095 0.266 0.554 H13 6EP 37 6EP H14 H14 H 0 1 N N N -23.265 15.847 4.568 -1.416 -2.549 -1.464 H14 6EP 38 # 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 6EP C09 C10 SING Y N 1 6EP C09 N08 DOUB Y N 2 6EP C10 C11 DOUB Y N 3 6EP N08 N07 SING Y N 4 6EP C11 N07 SING Y N 5 6EP C11 O12 SING N N 6 6EP N07 C06 SING N N 7 6EP C21 C20 SING N N 8 6EP C13 O12 SING N N 9 6EP C13 C14 SING N N 10 6EP N22 C06 DOUB Y N 11 6EP N22 C23 SING Y N 12 6EP C06 C05 SING Y N 13 6EP C20 C14 DOUB Y N 14 6EP C20 C19 SING Y N 15 6EP C14 C15 SING Y N 16 6EP C23 C24 DOUB Y N 17 6EP C05 C04 DOUB Y N 18 6EP C19 C17 DOUB Y N 19 6EP C15 C16 DOUB Y N 20 6EP C24 C04 SING Y N 21 6EP C04 C02 SING N N 22 6EP C17 C16 SING Y N 23 6EP C17 CL1 SING N N 24 6EP C02 O01 DOUB N N 25 6EP C02 O03 SING N N 26 6EP C10 H1 SING N N 27 6EP C13 H2 SING N N 28 6EP C13 H3 SING N N 29 6EP C15 H4 SING N N 30 6EP C21 H5 SING N N 31 6EP C21 H6 SING N N 32 6EP C21 H7 SING N N 33 6EP C24 H8 SING N N 34 6EP O03 H9 SING N N 35 6EP C05 H10 SING N N 36 6EP C09 H11 SING N N 37 6EP C16 H12 SING N N 38 6EP C19 H13 SING N N 39 6EP C23 H14 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 6EP SMILES ACDLabs 12.01 "c2c(n(c1cc(ccn1)C(=O)O)nc2)OCc3ccc(Cl)cc3C" 6EP InChI InChI 1.03 "InChI=1S/C17H14ClN3O3/c1-11-8-14(18)3-2-13(11)10-24-16-5-7-20-21(16)15-9-12(17(22)23)4-6-19-15/h2-9H,10H2,1H3,(H,22,23)" 6EP InChIKey InChI 1.03 PSOBPHXKKHPWMU-UHFFFAOYSA-N 6EP SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Cl)ccc1COc2ccnn2c3cc(ccn3)C(O)=O" 6EP SMILES CACTVS 3.385 "Cc1cc(Cl)ccc1COc2ccnn2c3cc(ccn3)C(O)=O" 6EP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1COc2ccnn2c3cc(ccn3)C(=O)O)Cl" 6EP SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1COc2ccnn2c3cc(ccn3)C(=O)O)Cl" # 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 6EP "SYSTEMATIC NAME" ACDLabs 12.01 "2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid" 6EP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[5-[(4-chloranyl-2-methyl-phenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic 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 6EP "Create component" 2016-03-23 RCSB 6EP "Initial release" 2016-07-27 RCSB #