data_6AE # _chem_comp.id 6AE _chem_comp.name "4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-26 _chem_comp.pdbx_modified_date 2016-04-22 _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 337.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AE _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 5IEY _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 6AE C5 C1 C 0 1 Y N N 5.297 -9.090 -28.466 -4.057 0.212 0.128 C5 6AE 1 6AE C6 C2 C 0 1 Y N N 4.159 -8.848 -27.702 -3.677 1.516 -0.135 C6 6AE 2 6AE C7 C3 C 0 1 Y N N 3.317 -7.777 -27.918 -2.351 1.885 -0.033 C7 6AE 3 6AE C8 C4 C 0 1 Y N N 3.654 -6.896 -28.942 -1.396 0.945 0.336 C8 6AE 4 6AE C10 C5 C 0 1 Y N N 5.652 -8.237 -29.495 -3.110 -0.724 0.502 C10 6AE 5 6AE C15 C6 C 0 1 Y N N -0.315 -4.125 -27.435 2.862 -1.353 -0.522 C15 6AE 6 6AE C20 C7 C 0 1 N N R -0.716 -7.820 -24.425 6.871 0.084 -0.413 C20 6AE 7 6AE C22 C8 C 0 1 N N N -0.456 -6.616 -23.675 6.609 1.130 -1.499 C22 6AE 8 6AE O21 O1 O 0 1 N N N -2.170 -7.972 -24.632 7.307 0.737 0.781 O21 6AE 9 6AE C19 C9 C 0 1 N N R -0.071 -7.527 -25.813 5.582 -0.690 -0.129 C19 6AE 10 6AE C23 C10 C 0 1 N N N -0.422 -8.739 -26.674 5.811 -1.649 1.041 C23 6AE 11 6AE N18 N1 N 0 1 N N N -0.652 -6.270 -26.346 4.512 0.251 0.212 N18 6AE 12 6AE C14 C11 C 0 1 Y N N 0.061 -5.461 -27.168 3.188 -0.103 0.008 C14 6AE 13 6AE N13 N2 N 0 1 Y N N 1.134 -5.953 -27.772 2.210 0.743 0.313 N13 6AE 14 6AE C16 C12 C 0 1 Y N N 0.480 -3.377 -28.310 1.530 -1.660 -0.715 C16 6AE 15 6AE N17 N3 N 0 1 Y N N 1.599 -3.936 -28.865 0.606 -0.766 -0.393 N17 6AE 16 6AE C12 C13 C 0 1 Y N N 1.934 -5.214 -28.572 0.943 0.408 0.118 C12 6AE 17 6AE N11 N4 N 0 1 N N N 3.007 -5.758 -29.179 -0.052 1.315 0.442 N11 6AE 18 6AE C9 C14 C 0 1 Y N N 4.835 -7.126 -29.664 -1.781 -0.363 0.601 C9 6AE 19 6AE S1 S1 S 0 1 N N N 6.336 -10.464 -28.172 -5.751 -0.254 -0.004 S1 6AE 20 6AE O2 O2 O 0 1 N N N 7.425 -9.902 -27.378 -5.916 -1.401 0.819 O2 6AE 21 6AE O3 O3 O 0 1 N N N 6.831 -10.976 -29.519 -6.509 0.936 0.161 O3 6AE 22 6AE N4 N5 N 0 1 N N N 5.588 -11.676 -27.421 -6.001 -0.756 -1.562 N4 6AE 23 6AE H1 H1 H 0 1 N N N 3.924 -9.533 -26.901 -4.420 2.246 -0.422 H1 6AE 24 6AE H2 H2 H 0 1 N N N 2.432 -7.628 -27.317 -2.055 2.903 -0.239 H2 6AE 25 6AE H3 H3 H 0 1 N N N 6.509 -8.422 -30.126 -3.410 -1.740 0.711 H3 6AE 26 6AE H4 H4 H 0 1 N N N -1.192 -3.693 -26.976 3.635 -2.062 -0.780 H4 6AE 27 6AE H5 H5 H 0 1 N N N -0.267 -8.712 -23.964 7.643 -0.607 -0.752 H5 6AE 28 6AE H6 H6 H 0 1 N N N -0.875 -6.716 -22.663 7.527 1.681 -1.701 H6 6AE 29 6AE H7 H7 H 0 1 N N N 0.630 -6.454 -23.607 6.276 0.632 -2.410 H7 6AE 30 6AE H8 H8 H 0 1 N N N -0.924 -5.760 -24.183 5.837 1.821 -1.160 H8 6AE 31 6AE H9 H9 H 0 1 N N N -2.592 -8.152 -23.800 6.669 1.368 1.140 H9 6AE 32 6AE H10 H10 H 0 1 N N N 1.020 -7.440 -25.706 5.298 -1.259 -1.014 H10 6AE 33 6AE H11 H11 H 0 1 N N N 0.030 -9.642 -26.238 6.095 -1.080 1.927 H11 6AE 34 6AE H12 H12 H 0 1 N N N -1.515 -8.858 -26.711 4.893 -2.200 1.244 H12 6AE 35 6AE H13 H13 H 0 1 N N N -0.034 -8.590 -27.693 6.607 -2.349 0.788 H13 6AE 36 6AE H14 H14 H 0 1 N N N -0.906 -5.716 -25.553 4.731 1.121 0.580 H14 6AE 37 6AE H15 H15 H 0 1 N N N 0.211 -2.358 -28.547 1.243 -2.618 -1.123 H15 6AE 38 6AE H16 H16 H 0 1 N N N 3.379 -5.216 -29.933 0.183 2.207 0.741 H16 6AE 39 6AE H17 H17 H 0 1 N N N 5.128 -6.391 -30.399 -1.042 -1.095 0.892 H17 6AE 40 6AE H18 H18 H 0 1 N N N 5.254 -11.362 -26.532 -5.267 -0.750 -2.197 H18 6AE 41 6AE H19 H19 H 0 1 N N N 4.817 -11.987 -27.976 -6.880 -1.057 -1.839 H19 6AE 42 # 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 6AE C9 C10 DOUB Y N 1 6AE C9 C8 SING Y N 2 6AE O3 S1 DOUB N N 3 6AE C10 C5 SING Y N 4 6AE N11 C8 SING N N 5 6AE N11 C12 SING N N 6 6AE C8 C7 DOUB Y N 7 6AE N17 C12 DOUB Y N 8 6AE N17 C16 SING Y N 9 6AE C12 N13 SING Y N 10 6AE C5 S1 SING N N 11 6AE C5 C6 DOUB Y N 12 6AE C16 C15 DOUB Y N 13 6AE S1 N4 SING N N 14 6AE S1 O2 DOUB N N 15 6AE C7 C6 SING Y N 16 6AE N13 C14 DOUB Y N 17 6AE C15 C14 SING Y N 18 6AE C14 N18 SING N N 19 6AE C23 C19 SING N N 20 6AE N18 C19 SING N N 21 6AE C19 C20 SING N N 22 6AE O21 C20 SING N N 23 6AE C20 C22 SING N N 24 6AE C6 H1 SING N N 25 6AE C7 H2 SING N N 26 6AE C10 H3 SING N N 27 6AE C15 H4 SING N N 28 6AE C20 H5 SING N N 29 6AE C22 H6 SING N N 30 6AE C22 H7 SING N N 31 6AE C22 H8 SING N N 32 6AE O21 H9 SING N N 33 6AE C19 H10 SING N N 34 6AE C23 H11 SING N N 35 6AE C23 H12 SING N N 36 6AE C23 H13 SING N N 37 6AE N18 H14 SING N N 38 6AE C16 H15 SING N N 39 6AE N11 H16 SING N N 40 6AE C9 H17 SING N N 41 6AE N4 H18 SING N N 42 6AE N4 H19 SING N N 43 # 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 6AE SMILES ACDLabs 12.01 "c2(S(N)(=O)=O)ccc(Nc1nc(ccn1)NC(C(C)O)C)cc2" 6AE InChI InChI 1.03 "InChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1" 6AE InChIKey InChI 1.03 BOQCFLZSDDGZTL-NXEZZACHSA-N 6AE SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@@H](C)Nc1ccnc(Nc2ccc(cc2)[S](N)(=O)=O)n1" 6AE SMILES CACTVS 3.385 "C[CH](O)[CH](C)Nc1ccnc(Nc2ccc(cc2)[S](N)(=O)=O)n1" 6AE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@H]([C@@H](C)O)Nc1ccnc(n1)Nc2ccc(cc2)S(=O)(=O)N" 6AE SMILES "OpenEye OEToolkits" 2.0.4 "CC(C(C)O)Nc1ccnc(n1)Nc2ccc(cc2)S(=O)(=O)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 6AE "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide" 6AE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[[4-[[(2~{R},3~{R})-3-oxidanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6AE "Create component" 2016-02-26 EBI 6AE "Initial release" 2016-04-27 RCSB #