data_AH4 # _chem_comp.id AH4 _chem_comp.name "2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-17 _chem_comp.pdbx_modified_date 2017-12-01 _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 433.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AH4 _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 5WGL _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 AH4 N11 N1 N 0 1 N N N 2.638 -28.973 -28.301 -11.106 1.288 -0.154 N11 AH4 1 AH4 C21 C1 C 0 1 Y N N -4.836 -40.238 -28.668 4.991 1.651 -0.013 C21 AH4 2 AH4 C31 C2 C 0 1 Y N N -5.457 -41.037 -24.098 7.127 -2.294 -1.194 C31 AH4 3 AH4 C22 C3 C 0 1 Y N N -5.631 -39.162 -29.163 5.700 2.241 -1.052 C22 AH4 4 AH4 C32 C4 C 0 1 Y N N -5.224 -40.399 -25.346 6.054 -1.426 -1.158 C32 AH4 5 AH4 C02 C5 C 0 1 N N N 1.301 -37.696 -28.226 -0.398 -1.713 0.158 C02 AH4 6 AH4 C04 C6 C 0 1 N N N 3.460 -37.254 -29.647 -2.813 -1.394 0.121 C04 AH4 7 AH4 C05 C7 C 0 1 N N N 3.397 -35.877 -30.332 -3.807 -0.236 0.011 C05 AH4 8 AH4 C06 C8 C 0 1 N N N 2.781 -34.777 -29.397 -5.235 -0.784 0.057 C06 AH4 9 AH4 C07 C9 C 0 1 N N N 2.689 -33.377 -30.021 -6.229 0.374 -0.053 C07 AH4 10 AH4 C08 C10 C 0 1 N N N 2.163 -32.302 -29.019 -7.657 -0.174 -0.007 C08 AH4 11 AH4 C09 C11 C 0 1 N N N 1.877 -30.932 -29.645 -8.651 0.984 -0.118 C09 AH4 12 AH4 C10 C12 C 0 1 N N N 1.641 -29.858 -28.608 -10.058 0.445 -0.072 C10 AH4 13 AH4 C14 C13 C 0 1 Y N N -0.051 -38.288 -28.077 0.979 -1.185 0.114 C14 AH4 14 AH4 C15 C14 C 0 1 Y N N -0.527 -38.688 -26.798 2.082 -2.045 0.197 C15 AH4 15 AH4 C17 C15 C 0 1 Y N N -0.940 -38.514 -29.167 1.218 0.189 -0.018 C17 AH4 16 AH4 C19 C16 C 0 1 Y N N -2.588 -39.448 -27.711 3.482 -0.225 0.032 C19 AH4 17 AH4 C23 C17 C 0 1 Y N N -6.529 -39.324 -30.270 5.915 3.605 -1.051 C23 AH4 18 AH4 C24 C18 C 0 1 Y N N -6.648 -40.593 -30.911 5.426 4.384 -0.018 C24 AH4 19 AH4 C25 C19 C 0 1 Y N N -5.864 -41.682 -30.428 4.720 3.799 1.018 C25 AH4 20 AH4 C26 C20 C 0 1 Y N N -4.981 -41.501 -29.327 4.497 2.437 1.021 C26 AH4 21 AH4 C27 C21 C 0 1 Y N N -4.150 -40.774 -26.202 5.858 -0.612 -0.049 C27 AH4 22 AH4 C28 C22 C 0 1 Y N N -3.304 -41.846 -25.742 6.743 -0.674 1.019 C28 AH4 23 AH4 C29 C23 C 0 1 Y N N -3.534 -42.485 -24.482 7.814 -1.544 0.977 C29 AH4 24 AH4 C30 C24 C 0 1 Y N N -4.620 -42.092 -23.654 8.006 -2.353 -0.128 C30 AH4 25 AH4 N03 N2 N 0 1 N N N 2.068 -37.812 -29.463 -1.446 -0.870 0.077 N03 AH4 26 AH4 N16 N3 N 0 1 Y N N -1.740 -39.243 -26.628 3.297 -1.534 0.153 N16 AH4 27 AH4 N18 N4 N 0 1 Y N N -2.182 -39.085 -28.970 2.464 0.621 -0.054 N18 AH4 28 AH4 N20 N5 N 0 1 N N N -3.910 -40.069 -27.508 4.772 0.269 -0.010 N20 AH4 29 AH4 O01 O1 O 0 1 N N N 1.823 -37.149 -27.244 -0.587 -2.909 0.268 O01 AH4 30 AH4 O12 O2 O 0 1 N N N 2.394 -27.969 -27.332 -12.427 0.782 -0.111 O12 AH4 31 AH4 O13 O3 O 0 1 N N N 0.536 -29.786 -27.994 -10.247 -0.748 0.037 O13 AH4 32 AH4 H1 H1 H 0 1 N N N 3.527 -29.034 -28.755 -10.955 2.243 -0.237 H1 AH4 33 AH4 H2 H2 H 0 1 N N N -6.282 -40.714 -23.480 7.277 -2.930 -2.053 H2 AH4 34 AH4 H3 H3 H 0 1 N N N -5.554 -38.194 -28.689 6.082 1.633 -1.859 H3 AH4 35 AH4 H4 H4 H 0 1 N N N -5.884 -39.602 -25.656 5.367 -1.380 -1.990 H4 AH4 36 AH4 H5 H5 H 0 1 N N N 4.048 -37.943 -30.271 -2.971 -1.920 1.063 H5 AH4 37 AH4 H6 H6 H 0 1 N N N 3.942 -37.148 -28.664 -2.965 -2.083 -0.710 H6 AH4 38 AH4 H7 H7 H 0 1 N N N 4.417 -35.574 -30.612 -3.656 0.453 0.841 H7 AH4 39 AH4 H8 H8 H 0 1 N N N 2.778 -35.960 -31.237 -3.650 0.289 -0.931 H8 AH4 40 AH4 H9 H9 H 0 1 N N N 1.765 -35.095 -29.119 -5.387 -1.473 -0.774 H9 AH4 41 AH4 H10 H10 H 0 1 N N N 3.404 -34.708 -28.493 -5.393 -1.309 0.999 H10 AH4 42 AH4 H11 H11 H 0 1 N N N 3.691 -33.078 -30.363 -6.078 1.064 0.777 H11 AH4 43 AH4 H12 H12 H 0 1 N N N 2.005 -33.420 -30.882 -6.072 0.900 -0.995 H12 AH4 44 AH4 H13 H13 H 0 1 N N N 1.230 -32.677 -28.572 -7.809 -0.863 -0.838 H13 AH4 45 AH4 H14 H14 H 0 1 N N N 2.919 -32.168 -28.231 -7.815 -0.699 0.934 H14 AH4 46 AH4 H15 H15 H 0 1 N N N 2.738 -30.641 -30.264 -8.500 1.674 0.713 H15 AH4 47 AH4 H16 H16 H 0 1 N N N 0.981 -31.014 -30.278 -8.494 1.510 -1.059 H16 AH4 48 AH4 H17 H17 H 0 1 N N N 0.106 -38.541 -25.935 1.939 -3.111 0.296 H17 AH4 49 AH4 H18 H18 H 0 1 N N N -0.637 -38.234 -30.165 0.395 0.884 -0.090 H18 AH4 50 AH4 H19 H19 H 0 1 N N N -7.115 -38.486 -30.618 6.466 4.064 -1.859 H19 AH4 51 AH4 H20 H20 H 0 1 N N N -7.319 -40.726 -31.746 5.599 5.450 -0.018 H20 AH4 52 AH4 H21 H21 H 0 1 N N N -5.941 -42.650 -30.901 4.340 4.410 1.823 H21 AH4 53 AH4 H22 H22 H 0 1 N N N -4.402 -42.343 -28.977 3.945 1.981 1.830 H22 AH4 54 AH4 H23 H23 H 0 1 N N N -2.481 -42.174 -26.360 6.594 -0.042 1.882 H23 AH4 55 AH4 H24 H24 H 0 1 N N N -2.874 -43.276 -24.157 8.503 -1.593 1.807 H24 AH4 56 AH4 H25 H25 H 0 1 N N N -4.803 -42.584 -22.710 8.842 -3.036 -0.157 H25 AH4 57 AH4 H26 H26 H 0 1 N N N 1.647 -38.289 -30.234 -1.295 0.084 -0.011 H26 AH4 58 AH4 H27 H27 H 0 1 N N N 1.512 -28.063 -26.993 -13.112 1.462 -0.172 H27 AH4 59 # 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 AH4 C24 C25 DOUB Y N 1 AH4 C24 C23 SING Y N 2 AH4 C25 C26 SING Y N 3 AH4 C05 C04 SING N N 4 AH4 C05 C06 SING N N 5 AH4 C23 C22 DOUB Y N 6 AH4 C07 C06 SING N N 7 AH4 C07 C08 SING N N 8 AH4 C04 N03 SING N N 9 AH4 C09 C08 SING N N 10 AH4 C09 C10 SING N N 11 AH4 N03 C02 SING N N 12 AH4 C26 C21 DOUB Y N 13 AH4 C17 N18 DOUB Y N 14 AH4 C17 C14 SING Y N 15 AH4 C22 C21 SING Y N 16 AH4 N18 C19 SING Y N 17 AH4 C21 N20 SING N N 18 AH4 C10 N11 SING N N 19 AH4 C10 O13 DOUB N N 20 AH4 N11 O12 SING N N 21 AH4 C02 C14 SING N N 22 AH4 C02 O01 DOUB N N 23 AH4 C14 C15 DOUB Y N 24 AH4 C19 N20 SING N N 25 AH4 C19 N16 DOUB Y N 26 AH4 N20 C27 SING N N 27 AH4 C15 N16 SING Y N 28 AH4 C27 C28 DOUB Y N 29 AH4 C27 C32 SING Y N 30 AH4 C28 C29 SING Y N 31 AH4 C32 C31 DOUB Y N 32 AH4 C29 C30 DOUB Y N 33 AH4 C31 C30 SING Y N 34 AH4 N11 H1 SING N N 35 AH4 C31 H2 SING N N 36 AH4 C22 H3 SING N N 37 AH4 C32 H4 SING N N 38 AH4 C04 H5 SING N N 39 AH4 C04 H6 SING N N 40 AH4 C05 H7 SING N N 41 AH4 C05 H8 SING N N 42 AH4 C06 H9 SING N N 43 AH4 C06 H10 SING N N 44 AH4 C07 H11 SING N N 45 AH4 C07 H12 SING N N 46 AH4 C08 H13 SING N N 47 AH4 C08 H14 SING N N 48 AH4 C09 H15 SING N N 49 AH4 C09 H16 SING N N 50 AH4 C15 H17 SING N N 51 AH4 C17 H18 SING N N 52 AH4 C23 H19 SING N N 53 AH4 C24 H20 SING N N 54 AH4 C25 H21 SING N N 55 AH4 C26 H22 SING N N 56 AH4 C28 H23 SING N N 57 AH4 C29 H24 SING N N 58 AH4 C30 H25 SING N N 59 AH4 N03 H26 SING N N 60 AH4 O12 H27 SING N N 61 # 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 AH4 SMILES ACDLabs 12.01 "N(O)C(CCCCCCNC(c3cnc(N(c1ccccc1)c2ccccc2)nc3)=O)=O" AH4 InChI InChI 1.03 "InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)" AH4 InChIKey InChI 1.03 QGZYDVAGYRLSKP-UHFFFAOYSA-N AH4 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3" AH4 SMILES CACTVS 3.385 "ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)c3ccccc3" AH4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO" AH4 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C(=O)NCCCCCCC(=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 AH4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide" AH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(diphenylamino)-~{N}-[7-(oxidanylamino)-7-oxidanylidene-heptyl]pyrimidine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AH4 "Create component" 2017-07-17 RCSB AH4 "Initial release" 2017-12-06 RCSB #