data_9RB # _chem_comp.id 9RB _chem_comp.name "(2E)-N-hydroxy-3-{4-[(E)-(1,3,5-trimethyl-1H-pyrazol-4-yl)diazenyl]phenyl}prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N5 O2" _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 2016-11-18 _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 299.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9RB _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 5LI3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9RB C1 C1 C 0 1 Y N N -24.503 -2.774 -0.857 -4.917 -0.885 -0.003 C1 9RB 1 9RB C2 C2 C 0 1 Y N N -24.365 -1.472 -0.136 -3.850 -0.006 -0.001 C2 9RB 2 9RB C3 C3 C 0 1 Y N N -24.008 0.166 3.101 -0.304 0.256 0.006 C3 9RB 3 9RB C4 C4 C 0 1 Y N N -24.399 -0.705 4.104 0.079 -1.090 0.003 C4 9RB 4 9RB C5 C5 C 0 1 Y N N -24.142 -0.428 5.440 1.403 -1.423 0.001 C5 9RB 5 9RB C6 C6 C 0 1 Y N N -23.491 0.736 5.825 2.377 -0.418 0.002 C6 9RB 6 9RB C7 C7 C 0 1 N N N -23.249 0.878 7.290 3.803 -0.776 -0.000 C7 9RB 7 9RB C8 C8 C 0 1 N N N -22.423 1.781 7.818 4.742 0.193 0.001 C8 9RB 8 9RB C9 C9 C 0 1 N N N -22.169 1.903 9.280 6.162 -0.163 -0.002 C9 9RB 9 9RB C10 C10 C 0 1 Y N N -23.096 1.638 4.821 1.993 0.929 0.005 C10 9RB 10 9RB C11 C11 C 0 1 Y N N -23.365 1.357 3.470 0.669 1.261 0.007 C11 9RB 11 9RB C12 C12 C 0 1 Y N N -24.754 -0.385 -1.060 -4.387 1.302 -0.003 C12 9RB 12 9RB C13 C13 C 0 1 N N N -24.249 -4.210 -0.464 -4.834 -2.389 -0.001 C13 9RB 13 9RB C14 C14 C 0 1 N N N -24.771 1.085 -0.794 -3.595 2.584 -0.004 C14 9RB 14 9RB O O1 O 0 1 N N N -21.501 2.829 9.708 6.496 -1.334 -0.005 O 9RB 15 9RB N3 N1 N 0 1 N N N -22.727 1.206 10.238 7.100 0.805 -0.001 N3 9RB 16 9RB O1 O2 O 0 1 N N N -22.710 1.883 11.460 8.473 0.460 -0.003 O1 9RB 17 9RB N2 N2 N 0 1 N N N -24.317 -0.178 1.769 -1.629 0.588 0.003 N2 9RB 18 9RB N1 N3 N 0 1 N N N -23.980 -1.241 1.176 -2.527 -0.338 0.002 N1 9RB 19 9RB N4 N4 N 0 1 Y N N -25.084 -0.996 -2.219 -5.688 1.205 -0.006 N4 9RB 20 9RB N N5 N 0 1 Y N N -24.923 -2.389 -2.070 -6.043 -0.149 0.001 N 9RB 21 9RB C C15 C 0 1 N N N -25.259 -3.155 -3.298 -7.410 -0.676 0.000 C 9RB 22 9RB H1 H1 H 0 1 N N N -24.914 -1.617 3.842 -0.673 -1.865 0.002 H1 9RB 23 9RB H2 H2 H 0 1 N N N -24.455 -1.133 6.196 1.698 -2.462 -0.000 H2 9RB 24 9RB H3 H3 H 0 1 N N N -23.772 0.212 7.960 4.099 -1.814 -0.003 H3 9RB 25 9RB H4 H4 H 0 1 N N N -21.912 2.459 7.151 4.446 1.232 0.003 H4 9RB 26 9RB H5 H5 H 0 1 N N N -22.584 2.550 5.089 2.744 1.705 0.006 H5 9RB 27 9RB H6 H6 H 0 1 N N N -23.074 2.065 2.708 0.373 2.299 0.009 H6 9RB 28 9RB H7 H7 H 0 1 N N N -23.205 -4.474 -0.690 -4.816 -2.751 1.027 H7 9RB 29 9RB H8 H8 H 0 1 N N N -24.433 -4.333 0.614 -5.702 -2.802 -0.516 H8 9RB 30 9RB H9 H9 H 0 1 N N N -24.924 -4.870 -1.029 -3.924 -2.704 -0.513 H9 9RB 31 9RB H10 H10 H 0 1 N N N -25.099 1.618 -1.699 -3.403 2.892 -1.031 H10 9RB 32 9RB H11 H11 H 0 1 N N N -25.466 1.300 0.031 -4.163 3.361 0.509 H11 9RB 33 9RB H12 H12 H 0 1 N N N -23.760 1.419 -0.518 -2.648 2.426 0.512 H12 9RB 34 9RB H13 H13 H 0 1 N N N -23.120 0.295 10.110 6.834 1.738 0.001 H13 9RB 35 9RB H14 H14 H 0 1 N N N -22.179 2.667 11.381 9.070 1.221 -0.003 H14 9RB 36 9RB H15 H15 H 0 1 N N N -25.572 -2.459 -4.091 -7.747 -0.812 -1.027 H15 9RB 37 9RB H16 H16 H 0 1 N N N -24.375 -3.718 -3.632 -7.430 -1.635 0.519 H16 9RB 38 9RB H17 H17 H 0 1 N N N -26.079 -3.856 -3.080 -8.070 0.026 0.509 H17 9RB 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 9RB C N SING N N 1 9RB N4 N SING Y N 2 9RB N4 C12 DOUB Y N 3 9RB N C1 SING Y N 4 9RB C12 C14 SING N N 5 9RB C12 C2 SING Y N 6 9RB C1 C13 SING N N 7 9RB C1 C2 DOUB Y N 8 9RB C2 N1 SING N N 9 9RB N1 N2 DOUB N N 10 9RB N2 C3 SING N N 11 9RB C3 C11 DOUB Y N 12 9RB C3 C4 SING Y N 13 9RB C11 C10 SING Y N 14 9RB C4 C5 DOUB Y N 15 9RB C10 C6 DOUB Y N 16 9RB C5 C6 SING Y N 17 9RB C6 C7 SING N N 18 9RB C7 C8 DOUB N E 19 9RB C8 C9 SING N N 20 9RB C9 O DOUB N N 21 9RB C9 N3 SING N N 22 9RB N3 O1 SING N N 23 9RB C4 H1 SING N N 24 9RB C5 H2 SING N N 25 9RB C7 H3 SING N N 26 9RB C8 H4 SING N N 27 9RB C10 H5 SING N N 28 9RB C11 H6 SING N N 29 9RB C13 H7 SING N N 30 9RB C13 H8 SING N N 31 9RB C13 H9 SING N N 32 9RB C14 H10 SING N N 33 9RB C14 H11 SING N N 34 9RB C14 H12 SING N N 35 9RB N3 H13 SING N N 36 9RB O1 H14 SING N N 37 9RB C H15 SING N N 38 9RB C H16 SING N N 39 9RB C H17 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 9RB InChI InChI 1.03 "InChI=1S/C15H17N5O2/c1-10-15(11(2)20(3)18-10)17-16-13-7-4-12(5-8-13)6-9-14(21)19-22/h4-9,22H,1-3H3,(H,19,21)/b9-6+,17-16+" 9RB InChIKey InChI 1.03 GGZOJTXQALEQJU-OUWLFTCQSA-N 9RB SMILES_CANONICAL CACTVS 3.385 "Cn1nc(C)c(N=Nc2ccc(\C=C\C(=O)NO)cc2)c1C" 9RB SMILES CACTVS 3.385 "Cn1nc(C)c(N=Nc2ccc(C=CC(=O)NO)cc2)c1C" 9RB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(c(n(n1)C)C)/N=N/c2ccc(cc2)/C=C/C(=O)NO" 9RB SMILES "OpenEye OEToolkits" 2.0.5 "Cc1c(c(n(n1)C)C)N=Nc2ccc(cc2)C=CC(=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 9RB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(~{E})-~{N}-oxidanyl-3-[4-[(~{E})-(1,3,5-trimethylpyrazol-4-yl)diazenyl]phenyl]prop-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9RB "Create component" 2016-03-23 EBI 9RB "Other modification" 2016-07-14 EBI 9RB "Initial release" 2016-11-23 RCSB #