data_3MW # _chem_comp.id 3MW _chem_comp.name "4-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 2014-09-24 _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 3MW _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 4R7M _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 3MW C10 C10 C 0 1 Y N N 80.524 69.779 31.769 6.828 -1.856 -0.433 C10 3MW 1 3MW C21 C21 C 0 1 Y N N 90.540 71.207 29.520 -4.925 -0.166 -0.867 C21 3MW 2 3MW C22 C22 C 0 1 Y N N 91.737 70.684 29.034 -5.925 -1.061 -0.565 C22 3MW 3 3MW C24 C24 C 0 1 Y N N 92.674 70.700 31.252 -4.378 -2.346 0.769 C24 3MW 4 3MW C23 C23 C 0 1 Y N N 92.803 70.431 29.896 -5.657 -2.155 0.254 C23 3MW 5 3MW N26 N26 N 0 1 N N N 93.947 69.932 29.431 -6.670 -3.059 0.558 N26 3MW 6 3MW C25 C25 C 0 1 Y N N 91.480 71.218 31.735 -3.375 -1.451 0.475 C25 3MW 7 3MW C19 C19 C 0 1 Y N N 90.408 71.460 30.881 -3.640 -0.354 -0.352 C19 3MW 8 3MW C18 C18 C 0 1 N N N 89.251 72.005 31.430 -2.564 0.601 -0.679 C18 3MW 9 3MW O20 O20 O 0 1 N N N 89.091 72.009 32.648 -2.796 1.554 -1.398 O20 3MW 10 3MW N13 N13 N 0 1 N N N 88.389 72.579 30.575 -1.326 0.417 -0.181 N13 3MW 11 3MW C12 C12 C 0 1 N N R 87.212 73.314 31.086 -0.257 1.366 -0.506 C12 3MW 12 3MW C14 C14 C 0 1 N N N 86.975 74.581 30.249 -0.312 2.530 0.449 C14 3MW 13 3MW O15 O15 O 0 1 N N N 85.841 75.033 30.085 -1.160 2.565 1.316 O15 3MW 14 3MW N16 N16 N 0 1 N N N 88.082 75.145 29.753 0.581 3.534 0.340 N16 3MW 15 3MW O17 O17 O 0 1 N N N 87.897 76.332 28.981 0.529 4.628 1.237 O17 3MW 16 3MW C03 C03 C 0 1 Y N N 86.003 72.626 31.212 1.078 0.679 -0.385 C03 3MW 17 3MW C04 C04 C 0 1 Y N N 85.555 71.637 30.339 1.306 -0.209 0.650 C04 3MW 18 3MW C05 C05 C 0 1 Y N N 84.310 71.042 30.565 2.529 -0.840 0.764 C05 3MW 19 3MW C02 C02 C 0 1 Y N N 85.206 73.026 32.276 2.072 0.934 -1.312 C02 3MW 20 3MW C01 C01 C 0 1 Y N N 83.974 72.440 32.500 3.297 0.306 -1.203 C01 3MW 21 3MW C06 C06 C 0 1 Y N N 83.524 71.446 31.647 3.531 -0.582 -0.162 C06 3MW 22 3MW N07 N07 N 0 1 Y N N 82.331 70.916 31.902 4.773 -1.221 -0.050 N07 3MW 23 3MW N08 N08 N 0 1 Y N N 81.661 71.204 32.876 5.141 -2.139 0.942 N08 3MW 24 3MW C09 C09 C 0 1 Y N N 80.518 70.528 32.862 6.374 -2.516 0.715 C09 3MW 25 3MW C11 C11 C 0 1 Y N N 81.676 70.028 31.158 5.826 -1.067 -0.884 C11 3MW 26 3MW H1 H1 H 0 1 N N N 79.748 69.103 31.441 7.807 -1.957 -0.877 H1 3MW 27 3MW H2 H2 H 0 1 N N N 89.722 71.414 28.846 -5.133 0.680 -1.506 H2 3MW 28 3MW H3 H3 H 0 1 N N N 91.840 70.473 27.980 -6.918 -0.916 -0.963 H3 3MW 29 3MW H4 H4 H 0 1 N N N 93.496 70.508 31.926 -4.175 -3.193 1.408 H4 3MW 30 3MW H5 H5 H 0 1 N N N 94.592 69.817 30.186 -7.561 -2.927 0.199 H5 3MW 31 3MW H6 H6 H 0 1 N N N 93.774 69.045 29.003 -6.484 -3.821 1.128 H6 3MW 32 3MW H7 H7 H 0 1 N N N 91.382 71.436 32.788 -2.386 -1.594 0.882 H7 3MW 33 3MW H8 H8 H 0 1 N N N 88.544 72.509 29.589 -1.141 -0.343 0.393 H8 3MW 34 3MW H9 H9 H 0 1 N N N 87.487 73.672 32.089 -0.389 1.726 -1.526 H9 3MW 35 3MW H10 H10 H 0 1 N N N 88.989 74.757 29.914 1.259 3.507 -0.354 H10 3MW 36 3MW H11 H11 H 0 1 N N N 86.972 76.546 28.944 1.209 5.298 1.080 H11 3MW 37 3MW H12 H12 H 0 1 N N N 86.162 71.334 29.498 0.527 -0.410 1.370 H12 3MW 38 3MW H13 H13 H 0 1 N N N 83.955 70.268 29.901 2.707 -1.534 1.572 H13 3MW 39 3MW H14 H14 H 0 1 N N N 85.553 73.806 32.938 1.890 1.625 -2.122 H14 3MW 40 3MW H15 H15 H 0 1 N N N 83.366 72.755 33.335 4.073 0.506 -1.928 H15 3MW 41 3MW H16 H16 H 0 1 N N N 79.732 70.579 33.601 6.943 -3.215 1.310 H16 3MW 42 3MW H17 H17 H 0 1 N N N 82.018 69.592 30.231 5.861 -0.428 -1.754 H17 3MW 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 3MW O17 N16 SING N N 1 3MW C22 C21 DOUB Y N 2 3MW C22 C23 SING Y N 3 3MW N26 C23 SING N N 4 3MW C21 C19 SING Y N 5 3MW N16 C14 SING N N 6 3MW C23 C24 DOUB Y N 7 3MW O15 C14 DOUB N N 8 3MW C14 C12 SING N N 9 3MW C04 C05 DOUB Y N 10 3MW C04 C03 SING Y N 11 3MW C05 C06 SING Y N 12 3MW N13 C12 SING N N 13 3MW N13 C18 SING N N 14 3MW C19 C18 SING N N 15 3MW C19 C25 DOUB Y N 16 3MW C12 C03 SING N N 17 3MW C11 C10 DOUB Y N 18 3MW C11 N07 SING Y N 19 3MW C03 C02 DOUB Y N 20 3MW C24 C25 SING Y N 21 3MW C18 O20 DOUB N N 22 3MW C06 N07 SING N N 23 3MW C06 C01 DOUB Y N 24 3MW C10 C09 SING Y N 25 3MW N07 N08 SING Y N 26 3MW C02 C01 SING Y N 27 3MW C09 N08 DOUB Y N 28 3MW C10 H1 SING N N 29 3MW C21 H2 SING N N 30 3MW C22 H3 SING N N 31 3MW C24 H4 SING N N 32 3MW N26 H5 SING N N 33 3MW N26 H6 SING N N 34 3MW C25 H7 SING N N 35 3MW N13 H8 SING N N 36 3MW C12 H9 SING N N 37 3MW N16 H10 SING N N 38 3MW O17 H11 SING N N 39 3MW C04 H12 SING N N 40 3MW C05 H13 SING N N 41 3MW C02 H14 SING N N 42 3MW C01 H15 SING N N 43 3MW C09 H16 SING N N 44 3MW C11 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 3MW SMILES ACDLabs 12.01 "O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3ccc(N)cc3" 3MW InChI InChI 1.03 "InChI=1S/C18H17N5O3/c19-14-6-2-13(3-7-14)17(24)21-16(18(25)22-26)12-4-8-15(9-5-12)23-11-1-10-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1" 3MW InChIKey InChI 1.03 XHKYHEBAKPKAIX-MRXNPFEDSA-N 3MW SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1)C(=O)N[C@@H](C(=O)NO)c2ccc(cc2)n3cccn3" 3MW SMILES CACTVS 3.385 "Nc1ccc(cc1)C(=O)N[CH](C(=O)NO)c2ccc(cc2)n3cccn3" 3MW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cnn(c1)c2ccc(cc2)[C@H](C(=O)NO)NC(=O)c3ccc(cc3)N" 3MW SMILES "OpenEye OEToolkits" 1.7.6 "c1cnn(c1)c2ccc(cc2)C(C(=O)NO)NC(=O)c3ccc(cc3)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 3MW "SYSTEMATIC NAME" ACDLabs 12.01 "4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide" 3MW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-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 3MW "Create component" 2014-09-24 RCSB 3MW "Initial release" 2014-10-29 RCSB #