data_R5X # _chem_comp.id R5X _chem_comp.name "3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-12 _chem_comp.pdbx_modified_date 2014-10-24 _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 351.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R5X _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 4R5X _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 R5X C10 C10 C 0 1 Y N N 11.910 9.977 18.998 -6.928 1.635 -0.503 C10 R5X 1 R5X C21 C21 C 0 1 Y N N 17.474 8.014 10.011 4.907 0.533 -0.608 C21 R5X 2 R5X C22 C22 C 0 1 Y N N 18.246 6.876 9.748 5.856 1.467 -0.221 C22 R5X 3 R5X C24 C24 C 0 1 Y N N 18.664 6.616 12.101 4.208 2.601 1.111 C24 R5X 4 R5X C01 C01 C 0 1 Y N N 13.628 9.596 15.288 -2.623 0.771 0.789 C01 R5X 5 R5X C02 C02 C 0 1 Y N N 14.130 9.647 13.985 -1.367 0.204 0.688 C02 R5X 6 R5X C03 C03 C 0 1 Y N N 13.901 10.769 13.192 -1.062 -0.617 -0.382 C03 R5X 7 R5X C04 C04 C 0 1 Y N N 13.184 11.835 13.710 -2.011 -0.871 -1.355 C04 R5X 8 R5X C05 C05 C 0 1 Y N N 12.677 11.792 15.007 -3.268 -0.307 -1.260 C05 R5X 9 R5X C06 C06 C 0 1 Y N N 12.905 10.677 15.797 -3.578 0.517 -0.186 C06 R5X 10 R5X N07 N07 N 0 1 Y N N 12.407 10.651 17.029 -4.855 1.086 -0.084 N07 R5X 11 R5X N08 N08 N 0 1 Y N N 11.760 11.514 17.520 -5.303 1.927 0.943 N08 R5X 12 R5X C09 C09 C 0 1 Y N N 11.402 11.179 18.760 -6.545 2.254 0.692 C09 R5X 13 R5X C11 C11 C 0 1 Y N N 12.555 9.640 17.888 -5.873 0.920 -0.959 C11 R5X 14 R5X C12 C12 C 0 1 N N R 14.412 10.846 11.895 0.309 -1.234 -0.489 C12 R5X 15 R5X N13 N13 N 0 1 N N N 15.153 9.593 11.544 1.319 -0.254 -0.081 N13 R5X 16 R5X C14 C14 C 0 1 N N N 13.360 11.361 10.860 0.388 -2.441 0.410 C14 R5X 17 R5X O15 O15 O 0 1 N N N 12.423 10.695 10.400 1.207 -2.478 1.303 O15 R5X 18 R5X N16 N16 N 0 1 N N N 13.592 12.610 10.455 -0.451 -3.478 0.221 N16 R5X 19 R5X O17 O17 O 0 1 N N N 12.679 13.135 9.520 -0.377 -4.612 1.065 O17 R5X 20 R5X C18 C18 C 0 1 N N N 16.516 9.611 11.620 2.581 -0.354 -0.543 C18 R5X 21 R5X C19 C19 C 0 1 Y N N 17.267 8.453 11.321 3.600 0.635 -0.131 C19 R5X 22 R5X O20 O20 O 0 1 N N N 17.126 10.619 11.950 2.881 -1.258 -1.298 O20 R5X 23 R5X C23 C23 C 0 1 Y N N 18.845 6.172 10.794 5.503 2.501 0.638 C23 R5X 24 R5X C25 C25 C 0 1 Y N N 17.890 7.750 12.353 3.258 1.673 0.736 C25 R5X 25 R5X N26 N26 N 0 1 N N N 18.414 6.463 8.493 7.166 1.369 -0.696 N26 R5X 26 R5X H1 H1 H 0 1 N N N 11.818 9.396 19.903 -7.896 1.710 -0.976 H1 R5X 27 R5X H2 H2 H 0 1 N N N 17.033 8.560 9.190 5.178 -0.269 -1.280 H2 R5X 28 R5X H3 H3 H 0 1 N N N 19.123 6.083 12.920 3.941 3.404 1.782 H3 R5X 29 R5X H4 H4 H 0 1 N N N 13.799 8.723 15.900 -2.863 1.408 1.627 H4 R5X 30 R5X H5 H5 H 0 1 N N N 14.696 8.815 13.592 -0.624 0.401 1.446 H5 R5X 31 R5X H6 H6 H 0 1 N N N 13.016 12.711 13.101 -1.769 -1.512 -2.190 H6 R5X 32 R5X H7 H7 H 0 1 N N N 12.109 12.624 15.395 -4.009 -0.507 -2.020 H7 R5X 33 R5X H8 H8 H 0 1 N N N 10.811 11.773 19.441 -7.167 2.891 1.303 H8 R5X 34 R5X H9 H9 H 0 1 N N N 13.097 8.722 17.713 -5.847 0.327 -1.860 H9 R5X 35 R5X H10 H10 H 0 1 N N N 15.180 11.633 11.917 0.492 -1.536 -1.520 H10 R5X 36 R5X H11 H11 H 0 1 N N N 14.664 8.767 11.262 1.079 0.468 0.522 H11 R5X 37 R5X H12 H12 H 0 1 N N N 14.368 13.142 10.795 -1.107 -3.447 -0.494 H12 R5X 38 R5X H13 H13 H 0 1 N N N 12.027 12.477 9.309 -1.018 -5.304 0.853 H13 R5X 39 R5X H14 H14 H 0 1 N N N 19.441 5.294 10.592 6.243 3.227 0.939 H14 R5X 40 R5X H15 H15 H 0 1 N N N 17.771 8.091 13.371 2.247 1.755 1.108 H15 R5X 41 R5X H16 H16 H 0 1 N N N 18.987 5.644 8.485 7.412 0.648 -1.296 H16 R5X 42 R5X H17 H17 H 0 1 N N N 17.524 6.251 8.090 7.830 2.023 -0.425 H17 R5X 43 # 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 R5X N26 C22 SING N N 1 R5X O17 N16 SING N N 2 R5X C22 C21 DOUB Y N 3 R5X C22 C23 SING Y N 4 R5X C21 C19 SING Y N 5 R5X O15 C14 DOUB N N 6 R5X N16 C14 SING N N 7 R5X C23 C24 DOUB Y N 8 R5X C14 C12 SING N N 9 R5X C19 C18 SING N N 10 R5X C19 C25 DOUB Y N 11 R5X N13 C18 SING N N 12 R5X N13 C12 SING N N 13 R5X C18 O20 DOUB N N 14 R5X C12 C03 SING N N 15 R5X C24 C25 SING Y N 16 R5X C03 C04 DOUB Y N 17 R5X C03 C02 SING Y N 18 R5X C04 C05 SING Y N 19 R5X C02 C01 DOUB Y N 20 R5X C05 C06 DOUB Y N 21 R5X C01 C06 SING Y N 22 R5X C06 N07 SING N N 23 R5X N07 N08 SING Y N 24 R5X N07 C11 SING Y N 25 R5X N08 C09 DOUB Y N 26 R5X C11 C10 DOUB Y N 27 R5X C09 C10 SING Y N 28 R5X C10 H1 SING N N 29 R5X C21 H2 SING N N 30 R5X C24 H3 SING N N 31 R5X C01 H4 SING N N 32 R5X C02 H5 SING N N 33 R5X C04 H6 SING N N 34 R5X C05 H7 SING N N 35 R5X C09 H8 SING N N 36 R5X C11 H9 SING N N 37 R5X C12 H10 SING N N 38 R5X N13 H11 SING N N 39 R5X N16 H12 SING N N 40 R5X O17 H13 SING N N 41 R5X C23 H14 SING N N 42 R5X C25 H15 SING N N 43 R5X N26 H16 SING N N 44 R5X N26 H17 SING N N 45 # 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 R5X SMILES ACDLabs 12.01 "O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3cccc(N)c3" R5X InChI InChI 1.03 "InChI=1S/C18H17N5O3/c19-14-4-1-3-13(11-14)17(24)21-16(18(25)22-26)12-5-7-15(8-6-12)23-10-2-9-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1" R5X InChIKey InChI 1.03 MDRSEUSHAKMGJK-MRXNPFEDSA-N R5X SMILES_CANONICAL CACTVS 3.385 "Nc1cccc(c1)C(=O)N[C@@H](C(=O)NO)c2ccc(cc2)n3cccn3" R5X SMILES CACTVS 3.385 "Nc1cccc(c1)C(=O)N[CH](C(=O)NO)c2ccc(cc2)n3cccn3" R5X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)N)C(=O)N[C@H](c2ccc(cc2)n3cccn3)C(=O)NO" R5X SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)N)C(=O)NC(c2ccc(cc2)n3cccn3)C(=O)NO" # 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 R5X "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide" R5X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-azanyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R5X "Create component" 2014-09-12 RCSB R5X "Initial release" 2014-10-29 RCSB #