data_OAV # _chem_comp.id OAV _chem_comp.name "2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-19 _chem_comp.pdbx_modified_date 2020-05-01 _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 388.462 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OAV _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 6PDH _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 OAV C25 C1 C 0 1 Y N N 40.927 6.382 11.732 5.894 1.622 0.167 C25 OAV 1 OAV C28 C2 C 0 1 N N N 41.034 8.786 11.850 7.550 0.717 1.732 C28 OAV 2 OAV C13 C3 C 0 1 N N N 35.757 3.348 18.506 -1.411 -2.150 -0.148 C13 OAV 3 OAV C14 C4 C 0 1 Y N N 36.787 3.456 17.377 -0.102 -1.587 -0.639 C14 OAV 4 OAV C18 C5 C 0 1 Y N N 38.933 3.152 16.210 2.095 -0.751 -0.181 C18 OAV 5 OAV C19 C6 C 0 1 Y N N 38.104 2.973 17.331 0.894 -1.267 0.266 C19 OAV 6 OAV C21 C7 C 0 1 Y N N 39.758 5.161 13.482 4.475 0.140 -1.074 C21 OAV 7 OAV C22 C8 C 0 1 Y N N 39.461 6.372 14.132 5.077 -0.957 -0.472 C22 OAV 8 OAV C23 C9 C 0 1 Y N N 39.884 7.567 13.584 6.086 -0.773 0.448 C23 OAV 9 OAV C01 C10 C 0 1 N N N 33.181 2.757 20.826 -3.697 -3.084 2.236 C01 OAV 10 OAV C02 C11 C 0 1 N N N 34.679 2.722 21.211 -4.030 -2.675 0.800 C02 OAV 11 OAV C04 C12 C 0 1 N N N 35.609 4.967 22.084 -4.547 -0.192 0.846 C04 OAV 12 OAV C05 C13 C 0 1 N N N 36.821 4.728 23.012 -5.349 0.116 -0.420 C05 OAV 13 OAV C07 C14 C 0 1 Y N N 38.436 3.319 21.498 -6.373 2.366 -0.847 C07 OAV 14 OAV C08 C15 C 0 1 Y N N 39.637 3.630 20.855 -7.358 3.108 -0.289 C08 OAV 15 OAV C09 C16 C 0 1 Y N N 39.906 4.999 21.177 -7.886 2.383 0.784 C09 OAV 16 OAV C11 C17 C 0 1 N N N 35.915 4.296 19.684 -2.371 -1.021 0.127 C11 OAV 17 OAV C15 C18 C 0 1 Y N N 36.386 4.121 16.227 0.103 -1.396 -1.993 C15 OAV 18 OAV C16 C19 C 0 1 Y N N 37.184 4.310 15.097 1.302 -0.880 -2.445 C16 OAV 19 OAV C17 C20 C 0 1 Y N N 38.494 3.826 15.063 2.301 -0.554 -1.539 C17 OAV 20 OAV C24 C21 C 0 1 Y N N 40.621 7.565 12.386 6.503 0.520 0.775 C24 OAV 21 OAV C26 C22 C 0 1 Y N N 40.489 5.201 12.302 4.886 1.428 -0.752 C26 OAV 22 OAV C27 C23 C 0 1 N N N 41.723 6.438 10.440 6.335 3.019 0.520 C27 OAV 23 OAV N03 N1 N 0 1 N N N 35.401 3.997 20.984 -3.613 -1.288 0.578 N03 OAV 24 OAV N06 N2 N 0 1 Y N N 38.034 4.486 22.177 -6.282 1.213 -0.152 N06 OAV 25 OAV N10 N3 N 0 1 Y N N 38.917 5.513 21.979 -7.243 1.247 0.867 N10 OAV 26 OAV N29 N4 N 0 1 N N N 41.401 9.792 11.374 8.381 0.873 2.490 N29 OAV 27 OAV O12 O1 O 0 1 N N N 36.504 5.352 19.535 -2.027 0.127 -0.056 O12 OAV 28 OAV O20 O2 O 0 1 N N N 39.370 3.952 13.993 3.482 -0.046 -1.981 O20 OAV 29 OAV H1 H1 H 0 1 N N N 34.765 3.528 18.067 -1.832 -2.807 -0.909 H1 OAV 30 OAV H2 H2 H 0 1 N N N 35.803 2.322 18.899 -1.243 -2.716 0.768 H2 OAV 31 OAV H3 H3 H 0 1 N N N 39.938 2.758 16.234 2.872 -0.501 0.526 H3 OAV 32 OAV H4 H4 H 0 1 N N N 38.495 2.445 18.188 0.733 -1.421 1.323 H4 OAV 33 OAV H5 H5 H 0 1 N N N 38.904 6.368 15.057 4.755 -1.957 -0.725 H5 OAV 34 OAV H6 H6 H 0 1 N N N 39.650 8.500 14.074 6.554 -1.626 0.916 H6 OAV 35 OAV H7 H7 H 0 1 N N N 32.727 1.775 21.026 -4.007 -4.116 2.401 H7 OAV 36 OAV H8 H8 H 0 1 N N N 32.667 3.526 21.421 -2.623 -2.997 2.400 H8 OAV 37 OAV H9 H9 H 0 1 N N N 33.083 2.995 19.756 -4.225 -2.431 2.931 H9 OAV 38 OAV H10 H10 H 0 1 N N N 34.754 2.470 22.279 -3.502 -3.329 0.105 H10 OAV 39 OAV H11 H11 H 0 1 N N N 35.169 1.938 20.614 -5.104 -2.763 0.637 H11 OAV 40 OAV H12 H12 H 0 1 N N N 35.730 5.962 21.630 -3.989 0.695 1.147 H12 OAV 41 OAV H13 H13 H 0 1 N N N 34.705 4.957 22.710 -5.228 -0.481 1.646 H13 OAV 42 OAV H14 H14 H 0 1 N N N 36.980 5.613 23.645 -4.668 0.406 -1.220 H14 OAV 43 OAV H15 H15 H 0 1 N N N 36.631 3.851 23.648 -5.907 -0.771 -0.721 H15 OAV 44 OAV H16 H16 H 0 1 N N N 37.918 2.371 21.478 -5.771 2.645 -1.699 H16 OAV 45 OAV H17 H17 H 0 1 N N N 40.238 2.974 20.242 -7.678 4.086 -0.614 H17 OAV 46 OAV H18 H18 H 0 1 N N N 40.769 5.552 20.836 -8.688 2.706 1.433 H18 OAV 47 OAV H19 H19 H 0 1 N N N 35.383 4.522 16.204 -0.674 -1.651 -2.697 H19 OAV 48 OAV H20 H20 H 0 1 N N N 36.785 4.835 14.242 1.462 -0.733 -3.503 H20 OAV 49 OAV H21 H21 H 0 1 N N N 40.725 4.270 11.809 4.415 2.279 -1.223 H21 OAV 50 OAV H22 H22 H 0 1 N N N 41.033 6.520 9.587 5.746 3.384 1.362 H22 OAV 51 OAV H23 H23 H 0 1 N N N 42.390 7.313 10.458 7.390 3.008 0.792 H23 OAV 52 OAV H24 H24 H 0 1 N N N 42.323 5.522 10.339 6.187 3.674 -0.338 H24 OAV 53 # # 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 OAV C27 C25 SING N N 1 OAV N29 C28 TRIP N N 2 OAV C25 C26 DOUB Y N 3 OAV C25 C24 SING Y N 4 OAV C28 C24 SING N N 5 OAV C26 C21 SING Y N 6 OAV C24 C23 DOUB Y N 7 OAV C21 O20 SING N N 8 OAV C21 C22 DOUB Y N 9 OAV C23 C22 SING Y N 10 OAV O20 C17 SING N N 11 OAV C17 C16 DOUB Y N 12 OAV C17 C18 SING Y N 13 OAV C16 C15 SING Y N 14 OAV C18 C19 DOUB Y N 15 OAV C15 C14 DOUB Y N 16 OAV C19 C14 SING Y N 17 OAV C14 C13 SING N N 18 OAV C13 C11 SING N N 19 OAV O12 C11 DOUB N N 20 OAV C11 N03 SING N N 21 OAV C01 C02 SING N N 22 OAV C08 C09 SING Y N 23 OAV C08 C07 DOUB Y N 24 OAV N03 C02 SING N N 25 OAV N03 C04 SING N N 26 OAV C09 N10 DOUB Y N 27 OAV C07 N06 SING Y N 28 OAV N10 N06 SING Y N 29 OAV C04 C05 SING N N 30 OAV N06 C05 SING N N 31 OAV C13 H1 SING N N 32 OAV C13 H2 SING N N 33 OAV C18 H3 SING N N 34 OAV C19 H4 SING N N 35 OAV C22 H5 SING N N 36 OAV C23 H6 SING N N 37 OAV C01 H7 SING N N 38 OAV C01 H8 SING N N 39 OAV C01 H9 SING N N 40 OAV C02 H10 SING N N 41 OAV C02 H11 SING N N 42 OAV C04 H12 SING N N 43 OAV C04 H13 SING N N 44 OAV C05 H14 SING N N 45 OAV C05 H15 SING N N 46 OAV C07 H16 SING N N 47 OAV C08 H17 SING N N 48 OAV C09 H18 SING N N 49 OAV C15 H19 SING N N 50 OAV C16 H20 SING N N 51 OAV C26 H21 SING N N 52 OAV C27 H22 SING N N 53 OAV C27 H23 SING N N 54 OAV C27 H24 SING N N 55 # # 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 OAV SMILES ACDLabs 12.01 "c3(cc(Oc2ccc(CC(N(CC)CCn1cccn1)=O)cc2)ccc3C#N)C" OAV InChI InChI 1.03 "InChI=1S/C23H24N4O2/c1-3-26(13-14-27-12-4-11-25-27)23(28)16-19-5-8-21(9-6-19)29-22-10-7-20(17-24)18(2)15-22/h4-12,15H,3,13-14,16H2,1-2H3" OAV InChIKey InChI 1.03 ABKHTUJKHPJZLS-UHFFFAOYSA-N OAV SMILES_CANONICAL CACTVS 3.385 "CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" OAV SMILES CACTVS 3.385 "CCN(CCn1cccn1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2" OAV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)Oc3ccc(c(c3)C)C#N" OAV SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CCn1cccn1)C(=O)Cc2ccc(cc2)Oc3ccc(c(c3)C)C#N" # # 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 OAV "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide" OAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-(4-cyano-3-methyl-phenoxy)phenyl]-~{N}-ethyl-~{N}-(2-pyrazol-1-ylethyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OAV "Create component" 2019-06-19 RCSB OAV "Initial release" 2020-05-06 RCSB ##