data_P7D # _chem_comp.id P7D _chem_comp.name Resminostat _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 349.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P7D _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 6PZR _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 P7D C10 C1 C 0 1 Y N N 81.205 2.829 32.993 3.553 0.216 -1.349 C10 P7D 1 P7D C15 C2 C 0 1 Y N N 83.074 5.539 37.627 -1.234 -1.593 -1.380 C15 P7D 2 P7D C17 C3 C 0 1 Y N N 83.609 3.848 39.120 -2.655 -0.514 -0.004 C17 P7D 3 P7D C20 C4 C 0 1 N N N 86.057 2.682 41.909 -5.978 1.213 0.159 C20 P7D 4 P7D C24 C5 C 0 1 Y N N 82.362 3.558 38.533 -1.539 -0.896 0.714 C24 P7D 5 P7D C01 C6 C 0 1 N N N 79.885 1.881 30.102 7.264 2.604 -0.569 C01 P7D 6 P7D C03 C7 C 0 1 N N N 79.573 4.249 29.485 6.285 1.387 1.281 C03 P7D 7 P7D C04 C8 C 0 1 N N N 81.733 3.566 30.560 4.882 2.173 -0.529 C04 P7D 8 P7D C05 C9 C 0 1 Y N N 81.402 3.839 32.043 3.855 1.090 -0.321 C05 P7D 9 P7D C06 C10 C 0 1 Y N N 81.315 5.148 32.552 3.215 0.970 0.899 C06 P7D 10 P7D C07 C11 C 0 1 Y N N 81.023 5.418 33.907 2.273 -0.024 1.090 C07 P7D 11 P7D C08 C12 C 0 1 Y N N 80.811 4.433 34.883 1.971 -0.897 0.062 C08 P7D 12 P7D C09 C13 C 0 1 Y N N 80.912 3.129 34.345 2.611 -0.777 -1.158 C09 P7D 13 P7D C16 C14 C 0 1 Y N N 84.051 5.103 38.519 -2.434 -0.988 -1.375 C16 P7D 14 P7D C18 C15 C 0 1 N N N 84.420 3.073 40.107 -3.827 0.210 0.503 C18 P7D 15 P7D C19 C16 C 0 1 N N N 85.299 3.555 41.030 -4.846 0.514 -0.331 C19 P7D 16 P7D N02 N1 N 0 1 N N N 80.574 3.160 29.666 6.210 1.666 -0.160 N02 P7D 17 P7D N14 N2 N 0 1 Y N N 81.945 4.603 37.565 -0.700 -1.536 -0.125 N14 P7D 18 P7D N22 N3 N 0 1 N N N 87.441 2.394 41.829 -6.995 1.516 -0.672 N22 P7D 19 P7D O12 O1 O 0 1 N N N 79.506 3.874 37.047 1.065 -3.183 -0.640 O12 P7D 20 P7D O13 O2 O 0 1 N N N 80.050 6.136 36.684 0.713 -2.397 1.706 O13 P7D 21 P7D O21 O3 O 0 1 N N N 85.550 2.041 42.862 -6.031 1.539 1.331 O21 P7D 22 P7D O23 O4 O 0 1 N N N 87.946 1.537 42.771 -8.125 2.214 -0.183 O23 P7D 23 P7D S11 S1 S 0 1 N N N 80.455 4.795 36.564 0.771 -2.164 0.306 S11 P7D 24 P7D H1 H1 H 0 1 N N N 81.278 1.796 32.687 4.050 0.313 -2.303 H1 P7D 25 P7D H2 H2 H 0 1 N N N 83.139 6.451 37.053 -0.768 -2.055 -2.238 H2 P7D 26 P7D H3 H3 H 0 1 N N N 81.778 2.679 38.761 -1.368 -0.714 1.764 H3 P7D 27 P7D H4 H4 H 0 1 N N N 80.634 1.086 30.232 8.237 2.205 -0.283 H4 P7D 28 P7D H5 H5 H 0 1 N N N 79.363 2.052 31.055 7.230 2.739 -1.650 H5 P7D 29 P7D H6 H6 H 0 1 N N N 79.157 1.577 29.335 7.107 3.564 -0.078 H6 P7D 30 P7D H7 H7 H 0 1 N N N 80.085 5.170 29.169 6.162 2.316 1.838 H7 P7D 31 P7D H8 H8 H 0 1 N N N 78.844 3.953 28.716 5.493 0.690 1.557 H8 P7D 32 P7D H9 H9 H 0 1 N N N 79.050 4.428 30.436 7.254 0.948 1.516 H9 P7D 33 P7D H10 H10 H 0 1 N N N 82.478 2.757 30.528 4.886 2.473 -1.577 H10 P7D 34 P7D H11 H11 H 0 1 N N N 82.171 4.484 30.142 4.635 3.033 0.093 H11 P7D 35 P7D H12 H12 H 0 1 N N N 81.478 5.978 31.881 3.451 1.652 1.702 H12 P7D 36 P7D H13 H13 H 0 1 N N N 80.959 6.452 34.212 1.773 -0.118 2.043 H13 P7D 37 P7D H14 H14 H 0 1 N N N 80.753 2.299 35.017 2.372 -1.457 -1.962 H14 P7D 38 P7D H15 H15 H 0 1 N N N 84.981 5.609 38.731 -3.104 -0.874 -2.215 H15 P7D 39 P7D H16 H16 H 0 1 N N N 84.294 2.001 40.086 -3.874 0.500 1.543 H16 P7D 40 P7D H17 H17 H 0 1 N N N 85.437 4.623 41.111 -4.799 0.224 -1.370 H17 P7D 41 P7D H19 H19 H 0 1 N N N 88.021 2.796 41.120 -6.952 1.255 -1.605 H19 P7D 42 P7D H20 H20 H 0 1 N N N 87.247 1.253 43.349 -8.801 2.385 -0.852 H20 P7D 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 P7D C03 N02 SING N N 1 P7D N02 C01 SING N N 2 P7D N02 C04 SING N N 3 P7D C04 C05 SING N N 4 P7D C05 C06 DOUB Y N 5 P7D C05 C10 SING Y N 6 P7D C06 C07 SING Y N 7 P7D C10 C09 DOUB Y N 8 P7D C07 C08 DOUB Y N 9 P7D C09 C08 SING Y N 10 P7D C08 S11 SING N N 11 P7D S11 O13 DOUB N N 12 P7D S11 O12 DOUB N N 13 P7D S11 N14 SING N N 14 P7D N14 C15 SING Y N 15 P7D N14 C24 SING Y N 16 P7D C15 C16 DOUB Y N 17 P7D C16 C17 SING Y N 18 P7D C24 C17 DOUB Y N 19 P7D C17 C18 SING N N 20 P7D C18 C19 DOUB N E 21 P7D C19 C20 SING N N 22 P7D N22 C20 SING N N 23 P7D N22 O23 SING N N 24 P7D C20 O21 DOUB N N 25 P7D C10 H1 SING N N 26 P7D C15 H2 SING N N 27 P7D C24 H3 SING N N 28 P7D C01 H4 SING N N 29 P7D C01 H5 SING N N 30 P7D C01 H6 SING N N 31 P7D C03 H7 SING N N 32 P7D C03 H8 SING N N 33 P7D C03 H9 SING N N 34 P7D C04 H10 SING N N 35 P7D C04 H11 SING N N 36 P7D C06 H12 SING N N 37 P7D C07 H13 SING N N 38 P7D C09 H14 SING N N 39 P7D C16 H15 SING N N 40 P7D C18 H16 SING N N 41 P7D C19 H17 SING N N 42 P7D N22 H19 SING N N 43 P7D O23 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 P7D SMILES ACDLabs 12.01 "c1cc(ccc1CN(C)C)S(n2ccc(\C=C\C(=O)NO)c2)(=O)=O" P7D InChI InChI 1.03 "InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+" P7D InChIKey InChI 1.03 FECGNJPYVFEKOD-VMPITWQZSA-N P7D SMILES_CANONICAL CACTVS 3.385 "CN(C)Cc1ccc(cc1)[S](=O)(=O)n2ccc(\C=C\C(=O)NO)c2" P7D SMILES CACTVS 3.385 "CN(C)Cc1ccc(cc1)[S](=O)(=O)n2ccc(C=CC(=O)NO)c2" P7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)/C=C/C(=O)NO" P7D SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)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 P7D "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide" P7D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-3-[1-[4-[(dimethylamino)methyl]phenyl]sulfonylpyrrol-3-yl]-~{N}-oxidanyl-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 P7D "Create component" 2019-08-02 RCSB P7D "Modify synonyms" 2019-10-16 RCSB P7D "Initial release" 2019-12-04 RCSB P7D "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P7D _pdbx_chem_comp_synonyms.name "(2E)-3-[1-({4-[(dimethylamino)methyl]phenyl}sulfonyl)-1H-pyrrol-3-yl]-N-hydroxyprop-2-enamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##