data_R5V # _chem_comp.id R5V _chem_comp.name "N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H20 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-05 _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 316.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R5V _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 4R5V _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 R5V CAA CAA C 0 1 N N N 18.339 8.902 10.055 5.473 -1.798 0.576 CAA R5V 1 R5V CAB CAB C 0 1 N N N 16.818 8.763 10.080 4.095 -1.795 -0.090 CAB R5V 2 R5V CAC CAC C 0 1 N N N 16.440 7.381 10.597 4.259 -1.637 -1.602 CAC R5V 3 R5V CAD CAD C 0 1 N N N 16.275 8.945 8.660 3.380 -3.114 0.211 CAD R5V 4 R5V CAE CAE C 0 1 N N N 16.224 9.852 10.972 3.280 -0.648 0.450 CAE R5V 5 R5V OAF OAF O 0 1 N N N 16.947 10.671 11.533 3.754 0.094 1.284 OAF R5V 6 R5V N N N 0 1 N N N 14.890 9.856 11.082 2.024 -0.446 0.005 N R5V 7 R5V CA CA C 0 1 N N R 14.230 10.930 11.841 1.231 0.669 0.529 CA R5V 8 R5V C C C 0 1 N N N 13.111 11.521 10.978 1.552 1.921 -0.246 C R5V 9 R5V O O O 0 1 N N N 12.100 10.876 10.704 2.363 1.885 -1.147 O R5V 10 R5V NAK NAK N 0 1 N N N 13.374 12.756 10.526 0.938 3.081 0.062 NAK R5V 11 R5V OAL OAL O 0 1 N N N 12.393 13.386 9.699 1.240 4.257 -0.666 OAL R5V 12 R5V CAM CAM C 0 1 Y N N 13.811 10.613 13.143 -0.235 0.353 0.388 CAM R5V 13 R5V CAW CAW C 0 1 Y N N 13.042 11.555 13.813 -0.698 -0.280 -0.751 CAW R5V 14 R5V CAV CAV C 0 1 Y N N 12.606 11.338 15.111 -2.042 -0.571 -0.883 CAV R5V 15 R5V CAN CAN C 0 1 Y N N 14.174 9.439 13.798 -1.115 0.692 1.400 CAN R5V 16 R5V CAO CAO C 0 1 Y N N 13.736 9.216 15.105 -2.459 0.403 1.274 CAO R5V 17 R5V CAP CAP C 0 1 Y N N 12.952 10.163 15.762 -2.928 -0.227 0.129 CAP R5V 18 R5V NAQ NAQ N 0 1 Y N N 12.537 9.980 17.015 -4.293 -0.521 -0.002 NAQ R5V 19 R5V NAU NAU N 0 1 Y N N 11.758 10.702 17.602 -4.898 -1.155 -1.095 NAU R5V 20 R5V CAT CAT C 0 1 Y N N 11.565 10.257 18.842 -6.180 -1.253 -0.852 CAT R5V 21 R5V CAS CAS C 0 1 Y N N 12.317 9.175 18.991 -6.433 -0.686 0.402 CAS R5V 22 R5V CAR CAR C 0 1 Y N N 12.940 9.007 17.831 -5.256 -0.247 0.906 CAR R5V 23 R5V H1 H1 H 0 1 N N N 18.736 8.772 11.072 5.982 -0.859 0.361 H1 R5V 24 R5V H2 H2 H 0 1 N N N 18.766 8.134 9.394 5.356 -1.911 1.653 H2 R5V 25 R5V H3 H3 H 0 1 N N N 18.610 9.900 9.680 6.062 -2.628 0.186 H3 R5V 26 R5V H4 H4 H 0 1 N N N 16.830 7.251 11.617 4.849 -2.467 -1.992 H4 R5V 27 R5V H5 H5 H 0 1 N N N 15.345 7.281 10.608 3.278 -1.635 -2.076 H5 R5V 28 R5V H6 H6 H 0 1 N N N 16.872 6.613 9.939 4.769 -0.698 -1.816 H6 R5V 29 R5V H7 H7 H 0 1 N N N 15.180 8.846 8.670 3.263 -3.226 1.289 H7 R5V 30 R5V H8 H8 H 0 1 N N N 16.549 9.943 8.288 2.399 -3.112 -0.263 H8 R5V 31 R5V H9 H9 H 0 1 N N N 16.706 8.177 8.001 3.970 -3.944 -0.179 H9 R5V 32 R5V H10 H10 H 0 1 N N N 14.346 9.135 10.652 1.644 -1.039 -0.662 H10 R5V 33 R5V H11 H11 H 0 1 N N N 14.976 11.733 11.937 1.471 0.822 1.581 H11 R5V 34 R5V H12 H12 H 0 1 N N N 14.228 13.221 10.760 0.290 3.109 0.783 H12 R5V 35 R5V H13 H13 H 0 1 N N N 11.659 12.796 9.573 0.750 5.037 -0.372 H13 R5V 36 R5V H14 H14 H 0 1 N N N 12.778 12.475 13.313 -0.009 -0.547 -1.538 H14 R5V 37 R5V H15 H15 H 0 1 N N N 12.001 12.079 15.612 -2.403 -1.065 -1.773 H15 R5V 38 R5V H16 H16 H 0 1 N N N 14.790 8.706 13.299 -0.749 1.183 2.290 H16 R5V 39 R5V H17 H17 H 0 1 N N N 14.007 8.301 15.611 -3.145 0.668 2.065 H17 R5V 40 R5V H18 H18 H 0 1 N N N 10.917 10.695 19.587 -6.916 -1.696 -1.506 H18 R5V 41 R5V H19 H19 H 0 1 N N N 12.404 8.558 19.873 -7.397 -0.614 0.884 H19 R5V 42 R5V H20 H20 H 0 1 N N N 13.645 8.224 17.592 -5.113 0.237 1.861 H20 R5V 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 R5V CAD CAB SING N N 1 R5V OAL NAK SING N N 2 R5V CAA CAB SING N N 3 R5V CAB CAC SING N N 4 R5V CAB CAE SING N N 5 R5V NAK C SING N N 6 R5V O C DOUB N N 7 R5V CAE N SING N N 8 R5V CAE OAF DOUB N N 9 R5V C CA SING N N 10 R5V N CA SING N N 11 R5V CA CAM SING N N 12 R5V CAM CAN DOUB Y N 13 R5V CAM CAW SING Y N 14 R5V CAN CAO SING Y N 15 R5V CAW CAV DOUB Y N 16 R5V CAO CAP DOUB Y N 17 R5V CAV CAP SING Y N 18 R5V CAP NAQ SING N N 19 R5V NAQ NAU SING Y N 20 R5V NAQ CAR SING Y N 21 R5V NAU CAT DOUB Y N 22 R5V CAR CAS DOUB Y N 23 R5V CAT CAS SING Y N 24 R5V CAA H1 SING N N 25 R5V CAA H2 SING N N 26 R5V CAA H3 SING N N 27 R5V CAC H4 SING N N 28 R5V CAC H5 SING N N 29 R5V CAC H6 SING N N 30 R5V CAD H7 SING N N 31 R5V CAD H8 SING N N 32 R5V CAD H9 SING N N 33 R5V N H10 SING N N 34 R5V CA H11 SING N N 35 R5V NAK H12 SING N N 36 R5V OAL H13 SING N N 37 R5V CAW H14 SING N N 38 R5V CAV H15 SING N N 39 R5V CAN H16 SING N N 40 R5V CAO H17 SING N N 41 R5V CAT H18 SING N N 42 R5V CAS H19 SING N N 43 R5V CAR H20 SING N N 44 # 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 R5V SMILES ACDLabs 12.01 "O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)C(C)(C)C" R5V InChI InChI 1.03 "InChI=1S/C16H20N4O3/c1-16(2,3)15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m1/s1" R5V InChIKey InChI 1.03 CUWFEJVIZZQNCM-CYBMUJFWSA-N R5V SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)n2cccn2" R5V SMILES CACTVS 3.385 "CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)n2cccn2" R5V SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C(=O)N[C@H](c1ccc(cc1)n2cccn2)C(=O)NO" R5V SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)C(=O)NC(c1ccc(cc1)n2cccn2)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 R5V "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide" R5V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,2-dimethyl-N-[(1R)-2-(oxidanylamino)-2-oxidanylidene-1-(4-pyrazol-1-ylphenyl)ethyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R5V "Create component" 2014-09-05 RCSB R5V "Initial release" 2014-10-29 RCSB #